(1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol
PubChem CID: 163193436
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.7 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 487.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H34O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UIHRWFGRWXARFZ-ZXIXUEFNSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.532 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.983 |
| Compound Name | (1R)-1-[(2S,4aS,4bR,8R,10aS)-8-(hydroxymethyl)-2,4a,8-trimethyl-3,4,4b,5,6,7,10,10a-octahydro-1H-phenanthren-2-yl]ethane-1,2-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6196318000000005 |
| Inchi | InChI=1S/C20H34O3/c1-18(17(23)12-21)9-10-20(3)14(11-18)6-7-15-16(20)5-4-8-19(15,2)13-22/h7,14,16-17,21-23H,4-6,8-13H2,1-3H3/t14-,16-,17-,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@@]2([C@H]3CCC[C@@](C3=CC[C@H]2C1)(C)CO)C)[C@H](CO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hedychium Yunnanense (Plant) Rel Props:Source_db:cmaup_ingredients