1-[(3S,8S,9R,10S,13S,14R)-3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 163011509
Connections displayed (default: 10).
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 1-[(3S,8S,9R,10S,13S,14R)-3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C19H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WCOGCXNOODOZBU-HNKCEKSGSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.297 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.242 |
| Compound Name | 1-[(3S,8S,9R,10S,13S,14R)-3-hydroxy-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 286.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3326729999999998 |
| Inchi | InChI=1S/C19H26O2/c1-11(20)14-6-7-19-16(14)8-9-17-15-5-3-13(21)10-12(15)2-4-18(17)19/h2,6,13,15-19,21H,3-5,7-10H2,1H3/t13-,15+,16+,17-,18-,19-/m0/s1 |
| Smiles | CC(=O)C1=CC[C@H]2[C@@H]1CC[C@@H]3[C@@H]2CC=C4[C@H]3CC[C@@H](C4)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Quaesita (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leptactina Senegambica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients