[(3R,5R,6R,8R,9S,10R,13R,14S,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,5,6,14-tetrahydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-15-yl] acetate
PubChem CID: 134153878
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| Compound Synonyms | CHEMBL3970203 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3R,5R,6R,8R,9S,10R,13R,14S,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,5,6,14-tetrahydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C30H42O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNAPPICSWAUMDC-XCYGEINTSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -4.271 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.034 |
| Compound Name | [(3R,5R,6R,8R,9S,10R,13R,14S,15S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3,5,6,14-tetrahydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15-decahydrocyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 546.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 546.283 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 546.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4818734000000022 |
| Inchi | InChI=1S/C30H42O9/c1-14-9-22(39-26(35)15(14)2)16(3)20-12-25(38-17(4)31)30(37)21-11-24(34)29(36)13-18(32)10-23(33)28(29,6)19(21)7-8-27(20,30)5/h12,16,18-19,21-22,24-25,32,34,36-37H,7-11,13H2,1-6H3/t16-,18-,19-,21+,22+,24+,25-,27+,28-,29-,30+/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[C@@H](C5)O)C)O)O)C)O)OC(=O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients