(1S,2S,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol
PubChem CID: 90670337
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| Compound Synonyms | CHEMBL3234214 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LOMPYCNRFSPPGT-SNHWRCJTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.412 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.199 |
| Compound Name | (1S,2S,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4b,7-trimethyl-3,5,6,8,8a,9,10,10a-octahydro-2H-phenanthren-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8591388 |
| Inchi | InChI=1S/C20H32O2/c1-5-18(2)10-11-19(3)14(12-18)6-7-16-15(19)8-9-17(22)20(16,4)13-21/h5,8,14,16-17,21-22H,1,6-7,9-13H2,2-4H3/t14-,16-,17+,18-,19-,20-/m1/s1 |
| Smiles | C[C@]1(CC[C@@]2([C@@H](C1)CC[C@@H]3C2=CC[C@@H]([C@]3(C)CO)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Ebracteolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all