[(5R,6R,8R,9S,10R,13R,14S,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
PubChem CID: 134134062
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| Compound Synonyms | CHEMBL3899003 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(5R,6R,8R,9S,10R,13R,14S,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C31H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGNZQSFSTWCBIS-JDPBTDAISA-N |
| Fcsp3 | 0.7096774193548387 |
| Logs | -6.215 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.679 |
| Compound Name | [(5R,6R,8R,9S,10R,13R,14S,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-5-methoxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 542.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.430647800000002 |
| Inchi | InChI=1S/C31H42O8/c1-16-13-23(39-27(35)17(16)2)18(3)21-15-26(38-19(4)32)31(36)22-14-25(34)30(37-7)11-8-9-24(33)29(30,6)20(22)10-12-28(21,31)5/h8-9,15,18,20,22-23,25-26,34,36H,10-14H2,1-7H3/t18-,20-,22+,23+,25+,26-,28+,29-,30-,31+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)C2=C[C@@H]([C@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)OC)O)C)O)OC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients