[(4aS,4bS,7R,9R,10S,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthren-9-yl] acetate
PubChem CID: 127034340
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| Compound Synonyms | CHEMBL3780466 |
|---|---|
| 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 | [(4aS,4bS,7R,9R,10S,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-octahydrophenanthren-9-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCXRNXIOTOWXDH-GOLQWDRCSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.804 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.194 |
| Compound Name | [(4aS,4bS,7R,9R,10S,10aS)-7-ethenyl-4b,10-dihydroxy-1,1,4a,7-tetramethyl-2,3,4,5,6,9,10,10a-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)17(26-14(2)23)16(24)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-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]([C@@H]2[C@](CCCC2(C)C)([C@@]3(C1=C[C@@](CC3)(C)C=C)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients