(8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID: 40543465
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JYGXADMDTFJGBT-LRIWQSHXSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -3.36 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.676 |
| Compound Name | (8S,9S,10R,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9695892 |
| Inchi | InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15+,16+,18+,19-,20-,21-/m0/s1 |
| Smiles | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@@H]3CC[C@@]4(C(=O)CO)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhamnus Cathartica (Plant) Rel Props:Source_db:cmaup_ingredients