(2R)-2-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID: 155561469
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| Compound Synonyms | CHEMBL4570741 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 990.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R)-2-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H38O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XJTPWDBJTUZWFI-RKKOJPJSSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.363 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.317 |
| Compound Name | (2R)-2-[(1R)-1-hydroxy-1-[(7S,8S,9S,10R,13S,14S,17S)-7-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 454.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.907963400000002 |
| Inchi | InChI=1S/C28H38O5/c1-15-13-23(33-25(31)16(15)2)28(5,32)21-10-9-18-24-19(11-12-26(18,21)3)27(4)17(14-20(24)29)7-6-8-22(27)30/h6,8,14,18-21,23-24,29,32H,7,9-13H2,1-5H3/t18-,19-,20+,21-,23+,24-,26-,27-,28+/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(C(=O)C=CC5)C)O)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients