1-[(3S,8S,13R,14R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
PubChem CID: 5317416
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(3S,8S,13R,14R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZQBLOEFPHMRSSU-OEPBDXGHSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.648 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.467 |
| Compound Name | 1-[(3S,8S,13R,14R)-3,8,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 348.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7976946000000007 |
| Inchi | InChI=1S/C21H32O4/c1-13(22)16-6-11-21(25)19(16,3)9-7-17-18(2)8-5-15(23)12-14(18)4-10-20(17,21)24/h4,15-17,23-25H,5-12H2,1-3H3/t15-,16?,17?,18?,19+,20-,21+/m0/s1 |
| Smiles | CC(=O)C1CC[C@]2([C@@]1(CCC3[C@]2(CC=C4C3(CC[C@@H](C4)O)C)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients