(5S,8R,9S,10S,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 13887293
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| Compound Synonyms | CHEMBL479125 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5S,8R,9S,10S,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQPMFIUEOFPVBA-XAPIPKLZSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.523 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.943 |
| Compound Name | (5S,8R,9S,10S,12R,13S,14S)-17-acetyl-12-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7003016000000004 |
| Inchi | InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h6,13,15,17-19,24H,4-5,7-11H2,1-3H3/t13-,15-,17-,18-,19+,20-,21+/m0/s1 |
| Smiles | CC(=O)C1=CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all