(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
PubChem CID: 96563175
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C24H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMSROUVLRAQRBY-LJRDGOJWSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.897 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.604 |
| Compound Name | (3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 394.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 394.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 394.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.408495200000001 |
| Inchi | InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16+,17+,18-,19-,20+,21-,22-,23-,24+/m0/s1 |
| Smiles | C[C@@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helianthus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients