(3S,8R,9S,10S,11S,12S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol
PubChem CID: 101268473
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| Topological Polar Surface Area | 101.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8R,9S,10S,11S,12S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H36O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMULQNXCLWSCBL-OAVHKULSSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.077 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.51 |
| Compound Name | (3S,8R,9S,10S,11S,12S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,11,12,14-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9596868000000005 |
| Inchi | InChI=1S/C21H36O5/c1-11(22)14-7-9-21(26)15-5-4-12-10-13(23)6-8-19(12,2)16(15)17(24)18(25)20(14,21)3/h11-18,22-26H,4-10H2,1-3H3/t11?,12?,13-,14+,15+,16+,17-,18+,19-,20-,21-/m0/s1 |
| Smiles | CC([C@H]1CC[C@]2([C@@]1([C@@H]([C@H]([C@H]3[C@H]2CCC4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Roylei (Plant) Rel Props:Source_db:cmaup_ingredients