[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
PubChem CID: 155542879
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4522027 |
|---|---|
| Topological Polar Surface Area | 1230.0 |
| Hydrogen Bond Donor Count | 40.0 |
| Heavy Atom Count | 190.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 6320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C116H80O74 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNUXVAAAAPNLJA-WWCJQXKLSA-N |
| Fcsp3 | 0.1551724137931034 |
| Logs | -2.98 |
| Rotatable Bond Count | 22.0 |
| Logd | 1.808 |
| Compound Name | [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 2-[5-[[(10R,11S,12R,13S,15R)-12-[2-[[(11R,12S,13R,31R,33S)-4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2657.25 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2656.25 |
| Hydrogen Bond Acceptor Count | 74.0 |
| Molecular Weight | 2657.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -18.923378294736793 |
| Inchi | InChI=1S/C116H80O74/c117-37-1-23(2-38(118)65(37)133)100(156)183-94-91-56(20-171-105(161)28-11-45(125)70(138)79(147)59(28)62-31(108(164)180-91)14-48(128)73(141)82(62)150)177-114(170)97(94)186-111(167)34-17-51(131)76(144)85(153)88(34)174-53-9-26(7-43(123)68(53)136)103(159)189-115-98(95(184-101(157)24-3-39(119)66(134)40(120)4-24)92-57(178-115)21-172-106(162)29-12-46(126)71(139)80(148)60(29)63-32(109(165)181-92)15-49(129)74(142)83(63)151)187-112(168)35-18-52(132)77(145)86(154)89(35)176-55-19-36-90(87(155)78(55)146)175-54-10-27(8-44(124)69(54)137)104(160)190-116-99(188-113(36)169)96(185-102(158)25-5-41(121)67(135)42(122)6-25)93-58(179-116)22-173-107(163)30-13-47(127)72(140)81(149)61(30)64-33(110(166)182-93)16-50(130)75(143)84(64)152/h1-19,56-58,91-99,114-155,170H,20-22H2/t56-,57-,58-,91-,92-,93-,94+,95+,96+,97-,98-,99-,114?,115+,116+/m1/s1 |
| Smiles | C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O3)OC6=C(C(=C(C=C6C(=O)O[C@@H]7[C@H]([C@H]8[C@@H](COC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O8)O)O)O)O)O)O)O[C@H]7OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O[C@@H]2[C@H]([C@H]3[C@@H](COC(=O)C4=CC(=C(C(=C4C4=C(C(=C(C=C4C(=O)O3)O)O)O)O)O)O)OC2O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 21.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Source_db:cmaup_ingredients