(8S,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID: 11645629
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JBBQODJWAVJGOY-UJPCIWJBSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.773 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.749 |
| Compound Name | (8S,9S,10R,13S,14S,17S)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[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 | -3.6784016000000004 |
| Inchi | InChI=1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h3-4,11,15-19,22,24H,5-10,12H2,1-2H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@H](CO)O)C=CC4=CC(=O)CC[C@]34C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients