[(2R,4aS,4bS,8aS,9S,10S)-2-ethenyl-4a,10-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate
PubChem CID: 134143110
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3913284 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,4aS,4bS,8aS,9S,10S)-2-ethenyl-4a,10-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IDRBQTNVBUQWTF-MKXNZWAPSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.644 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.978 |
| Compound Name | [(2R,4aS,4bS,8aS,9S,10S)-2-ethenyl-4a,10-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-9-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.220561999999999 |
| Inchi | InChI=1S/C22H34O4/c1-7-20(5)11-12-22(25)15(13-20)16(24)17(26-14(2)23)18-19(3,4)9-8-10-21(18,22)6/h7,13,16-18,24-25H,1,8-12H2,2-6H3/t16-,17+,18-,20-,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H](C2=C[C@@](CC[C@@]2([C@@]3([C@@H]1C(CCC3)(C)C)C)O)(C)C=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients