(1R,3S,4aR,4bS,7S,9S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,9-diol
PubChem CID: 137639440
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| Compound Synonyms | CHEMBL4071584 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3S,4aR,4bS,7S,9S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,9-diol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DAJFWAOVUCKGFP-QHCAZSHUSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.416 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.736 |
| Compound Name | (1R,3S,4aR,4bS,7S,9S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-3,9-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2745194000000004 |
| Inchi | InChI=1S/C20H34O5/c1-18(17(25)10-21)5-4-14-13(9-18)15(24)6-16-19(2,11-22)7-12(23)8-20(14,16)3/h9,12,14-17,21-25H,4-8,10-11H2,1-3H3/t12-,14-,15+,16-,17+,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(C[C@@H](C[C@@]3(C)CO)O)C)O)[C@H](CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients