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Sirolimus

PubChem CID: 5284616

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Compound Synonyms rapamycin, Sirolimus, 53123-88-9, Rapamune, (-)-Rapamycin, AY-22989, RAPA, Rapammune, NSC 226080, AY 22989, Wy 090217, I 2190A, I-2190A, I2190A, SIIA 9268A, rapalimus, Supralimus, WY-090217, HYFTOR, sirolimusum, Cypher, Rapamycin (Sirolimus), Antibiotic AY 22989, Rapamycin (GMP), FYARRO, CCRIS 9024, CHEBI:9168, SILA 9268A, W36ZG6FT64, HSDB 7284, L04AA10, Npc-12g, Rapamycin (GMP Like), SM-88 COMPONENT SIROLIMUS, DE-109, NSC-226080, UNII-W36ZG6FT64, DTXSID5023582, MFCD00867594, Rapamycin Immunosuppressant Drug, NAB-RAPAMYCIN COMPONENT RAPAMYCIN, Rapamycin (>85%), (-)-Rapamycin, Sirolimus, SIROLIMUS (MART.), SIROLIMUS [MART.], EC 610-965-5, SIROLIMUS (USP-RS), SIROLIMUS [USP-RS], NSC226080, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0(4,9)]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, EVEROLIMUS IMPURITY A (EP IMPURITY), EVEROLIMUS IMPURITY A [EP IMPURITY], (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, DTXCID503582, Perceiva, 1fkb, 1pbk, NCGC00021305-05, Rapamycin/Sirolimus, LCP-Siro, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-((2S)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.0(4,9))hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-((2R)-1-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)propan-2-yl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido(2,1-c)(1,4)oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone, RAP, RPM, Rapamycin (Standard), S1039, Rapamycin (Sirolimus)?, SIROLIMUS [INN], SIROLIMUS [JAN], RAPAMYCIN [MI], Human Blood - Sirolimus, SIROLIMUS [HSDB], SIROLIMUS [USAN], SIROLIMUS [VANDF], BiomolKI2_000084, SCHEMBL3463, SIROLIMUS [WHO-DD], Rapamycin,Sirolimus,Rapamune, BIDD:PXR0165, SIROLIMUS [EMA EPAR], 23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine, MLS006010168, Sirolimus [USAN:INN:BAN], Rapamycin - Bio-X trade mark, GTPL6031, SIROLIMUS [ORANGE BOOK], BDBM36609, MS-R001, S01XA23, HMS2089A21, HMS3403F11, HMS3884C03, HY-10219GL, EX-A1044, AC-722, BDBM50064359, HY-10219G, HY-10219R, STL570275, AKOS015850976, AKOS015961618, AE27685, CCG-100684, CS-0063, DB00877, NCGC00021305-06, NCGC00021305-07, AS-11687, BR164324, HY-10219, SMR004701276, Fyarro (sirolimus albumin-bound particles), UNM-0000358684, A-275, CS-0626126, CS-1010374, R0097, Rapamycin, VETRANAL(TM), analytical standard, M02444, Q32089, BRD-K84937637-001-04-0, BRD-K84937637-001-06-5, BRD-K84937637-001-09-9, BRD-K84937637-001-11-5, BRD-K84937637-001-13-1, BRD-K89626439-001-01-0, Z2568665260, 24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypy, Rapamycin from Streptomyces hygroscopicus, >=95% (HPLC), powder, Rapamycin from Streptomyces hygroscopicus, Vetec(TM) reagent grade, >=95%, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo(30.3.1.04,9)hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone, (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-Dihydroxy-12-{(2S)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone, (3 S ,6 R ,7 E ,9 R ,10 R ,12 R ,14 S ,15 E ,17 E , 19 E ,21 S ,23 S ,26 R ,27 R ,34a S )-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34, 34a-hexadecahydro-9,27-dihydroxy-3-, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34 aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hex adecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydro xy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy- 6,8,12,14,20,26-hexamethyl-23,27-ep, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-4,9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-heptadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-223,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(6H,31H)-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-ep, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-(methyloxy)cyclohexyl]-1-methylethyl}-6,8,12,14,20,26-hexamethyl-10,21-bis(methyloxy)-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-3H-23,27-epoxypyrido[2,1-c][1,4]oxazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, (3S,6R,7E,9R,10R,12R,14S,15E,17E,19E,21S,23S,26R,27R,34aS)-9,27-dihydroxy-3-{1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-9,10,12,13,14,21,22,23,, 1,18-Dihydroxy-12-[2-(4-hydroxy-3-methoxy-cyclohexyl)-1-methyl-ethyl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-aza-tricyclo[30.3.1.0*4,9*]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentaone (Rapamycin), 610-965-5, 9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-Hexadecahydro-9,27-dihydroxy-3-((1R)-2-((1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl)-1-methylethyl)-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-23,27-epoxy-3H-pyrido(2,1-c)(1,4)oxaazacyclohentriacontine-1,5,11,2
Topological Polar Surface Area 195.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1760.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name (1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Prediction Hob 0.0
Target Id NPT4166, NPT940, NPT4409, NPT73, NPT668, NPT4170, NPT543, NPT713
Xlogp 6.0
Molecular Formula C51H79NO13
Prediction Swissadme 0.0
Inchi Key QFJCIRLUMZQUOT-HPLJOQBZSA-N
Fcsp3 0.7450980392156863
Logs 1.065
Rotatable Bond Count 6.0
Logd 2.537
Compound Name Sirolimus
Prediction Hob Swissadme 0.0
Exact Mass 913.555
Formal Charge 0.0
Monoisotopic Mass 913.555
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 914.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 15.0
Total Bond Stereocenter Count 4.0
Esol -8.9045594
Inchi InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3/b13-11+,16-12+,31-17+,35-25+/t30-,32-,33-,34-,36-,37+,38+,39+,40-,42+,43+,44-,46-,47+,51-/m1/s1
Smiles C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC
Nring 1.0
Defined Bond Stereocenter Count 4.0

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