(1R,2S,3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol
PubChem CID: 137646342
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| Compound Synonyms | CHEMBL4084505 |
|---|---|
| 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,2S,3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHKJCUYMFCASIU-BIQOYULWSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.207 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.477 |
| Compound Name | (1R,2S,3S,4aS,4bR,7S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,3-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 | -2.8226194000000002 |
| Inchi | InChI=1S/C20H34O5/c1-18(16(24)10-21)7-6-13-12(8-18)4-5-15-19(13,2)9-14(23)17(25)20(15,3)11-22/h8,13-17,21-25H,4-7,9-11H2,1-3H3/t13-,14+,15+,16+,17-,18+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H]([C@H]([C@@]3(C)CO)O)O)C)[C@H](CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sigesbeckia Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients