[(10S,11S,12R,13R,15S)-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-[[(10S,11R,13S,14R,36R,37S,39R,56S,57S,63R)-4,5,6,11,19,20,21,24,25,29,30,31,37,46,47,50,51-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-57,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate
PubChem CID: 162818302
Connections displayed (default: 10).
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| Topological Polar Surface Area | 1100.0 |
|---|---|
| Hydrogen Bond Donor Count | 36.0 |
| Heavy Atom Count | 168.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 5480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(10S,11S,12R,13R,15S)-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-[[(10S,11R,13S,14R,36R,37S,39R,56S,57S,63R)-4,5,6,11,19,20,21,24,25,29,30,31,37,46,47,50,51-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-57,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C102H72O66 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODTHIQPSWIHIHC-SUKPOAGBSA-N |
| Fcsp3 | 0.1764705882352941 |
| Logs | -3.215 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.703 |
| Compound Name | [(10S,11S,12R,13R,15S)-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-[[(10S,11R,13S,14R,36R,37S,39R,56S,57S,63R)-4,5,6,11,19,20,21,24,25,29,30,31,37,46,47,50,51-heptadecahydroxy-8,16,34,42,54,60-hexaoxo-57,63-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,9,12,15,27,35,38,41,55,61-decaoxaundecacyclo[34.15.6.513,26.13,7.110,14.017,22.028,33.039,56.043,48.049,53.023,59]tetrahexaconta-1(51),3,5,7(64),17,19,21,23,25,28,30,32,43,45,47,49,52,58-octadecaen-45-yl]oxy]-3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 2353.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 2352.23 |
| Hydrogen Bond Acceptor Count | 66.0 |
| Molecular Weight | 2353.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -16.08106125714284 |
| Inchi | InChI=1S/C102H72O66/c103-31-1-19(2-32(104)56(31)115)88(136)163-82-79-47-17-152-92(140)25-12-44(65(124)71(130)52(25)51-24(95(143)160-79)9-39(111)61(120)70(51)129)155-77-29(10-40(112)62(121)75(77)134)99(147)168-87-84(165-90(138)21-5-35(107)58(117)36(108)6-21)81-48(159-102(87)150)18-153-93(141)26-13-45(66(125)72(131)53(26)54-27(96(144)162-81)14-42(64(123)73(54)132)154-43-15-28(55(114)74(133)67(43)126)97(145)166-85(82)100(148)157-47)156-78-30(11-41(113)63(122)76(78)135)98(146)167-86-83(164-89(137)20-3-33(105)57(116)34(106)4-20)80-46(158-101(86)149)16-151-91(139)22-7-37(109)59(118)68(127)49(22)50-23(94(142)161-80)8-38(110)60(119)69(50)128/h1-15,46-48,79-87,100-135,148-150H,16-18H2/t46-,47-,48+,79+,80-,81-,82+,83-,84-,85-,86+,87+,100+,101+,102-/m0/s1 |
| Smiles | C1[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC[C@@H]6[C@H]7[C@@H]([C@H]([C@H](O6)O)OC(=O)C8=CC(=C(C(=C8OC9=C(C(=C2C(=C9)C(=O)OC[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)O)OC(=O)C3=CC(=C(C(=C3O)O)O)OC3=C(C(=C5C(=C3)C(=O)O7)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C3=CC(=C(C(=C32)O)O)O)O)O)O)O)O)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)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O |
| Nring | 20.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostis Epigeios (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Litsea Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients