[(2S,8S,9S,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-carboxyoxy-4,4,9,13,14-pentamethyl-3,7,11-trioxo-1,2,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-2-yl] acetate
PubChem CID: 162667461
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| Compound Synonyms | CHEMBL4787601 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,8S,9S,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-carboxyoxy-4,4,9,13,14-pentamethyl-3,7,11-trioxo-1,2,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C35H46O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRNPDMXUUQFDBX-XOHOKFFXSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -4.276 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.232 |
| Compound Name | [(2S,8S,9S,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-carboxyoxy-4,4,9,13,14-pentamethyl-3,7,11-trioxo-1,2,8,10,12,15,16,17-octahydrocyclopenta[a]phenanthren-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.299 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 658.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.681694200000003 |
| Inchi | InChI=1S/C35H46O12/c1-17(36)45-22-14-20-19(31(5,6)28(22)41)13-21(38)26-32(7)15-23(46-29(42)43)27(33(32,8)16-25(40)34(20,26)9)35(10,44)24(39)11-12-30(3,4)47-18(2)37/h11-13,20,22-23,26-27,44H,14-16H2,1-10H3,(H,42,43)/b12-11+/t20-,22+,23-,26+,27+,32+,33-,34-,35+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C(=CC(=O)[C@@H]3[C@]2(C(=O)C[C@]4([C@]3(C[C@H]([C@@H]4[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)OC(=O)O)C)C)C)C(C1=O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients