[(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate
PubChem CID: 134139542
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| Compound Synonyms | CHEMBL3922401 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CHIZNGYJETWLOP-NTOLXTIXSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -2.41 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.265 |
| Compound Name | [(5R,6R,8R,9S,10R,13R,14S,15S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,6-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 514.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.204985800000002 |
| Inchi | InChI=1S/C30H42O7/c1-15-12-22(37-27(34)16(15)2)17(3)21-14-23(36-18(4)31)26-19-13-25(33)30(35)10-7-8-24(32)29(30,6)20(19)9-11-28(21,26)5/h7-8,17,19-23,25-26,33,35H,9-14H2,1-6H3/t17-,19+,20-,21+,22+,23-,25+,26+,28+,29-,30-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2C[C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)OC(=O)C)C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Physalis Angulata (Plant) Rel Props:Source_db:cmaup_ingredients