(2R)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14S,15S,17S)-5,6,15-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID: 134139375
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| Compound Synonyms | CHEMBL3922389 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14S,15S,17S)-5,6,15-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C28H40O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MCTYYTNYCHPLJY-HXRKORLCSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.094 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.305 |
| Compound Name | (2R)-2-[(1R)-1-hydroxy-1-[(5R,6R,8R,9S,10R,13S,14S,15S,17S)-5,6,15-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 488.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.041550200000002 |
| Inchi | InChI=1S/C28H40O7/c1-14-11-22(35-24(32)15(14)2)27(5,33)19-13-18(29)23-16-12-21(31)28(34)9-6-7-20(30)26(28,4)17(16)8-10-25(19,23)3/h6-7,16-19,21-23,29,31,33-34H,8-13H2,1-5H3/t16-,17+,18+,19+,21-,22-,23-,25-,26+,27-,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](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)O)O)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