Lecheronol B
PubChem CID: 3008606
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| Compound Synonyms | lecheronol B, (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one, CHEMBL466164, (1R,4aS,4bS,6R,7S,10aR)-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-7-vinyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one, 2(1H)-Phenanthrenone, 7-ethenyl-3,4,4a,4b,5,6,7,9,10,10a-decahydro-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-, (1R,4aS,4bS,6R,7S,10aR)-, 692731-39-8 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4aS,4bS,6R,7S,10aR)-7-ethenyl-6-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIBFELDYWDCIJI-GJRGARDJSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.866 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.234 |
| Compound Name | Lecheronol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6795334 |
| Inchi | InChI=1S/C20H30O3/c1-5-18(2)11-13-6-7-15-19(3,14(13)10-17(18)23)9-8-16(22)20(15,4)12-21/h5,11,14-15,17,21,23H,1,6-10,12H2,2-4H3/t14-,15+,17+,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]12CCC(=O)[C@@]([C@@H]1CCC3=C[C@]([C@@H](C[C@H]23)O)(C)C=C)(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Haematospermum (Plant) Rel Props:Source_db:npass_chem_all