(1R,4aS,4bR,6aS,8S,9R,10aS,10bS,12aS)-1-ethenyl-8-hydroxy-9-methoxy-10a,12a-dimethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]isochromen-3-one
PubChem CID: 15485742
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4aS,4bR,6aS,8S,9R,10aS,10bS,12aS)-1-ethenyl-8-hydroxy-9-methoxy-10a,12a-dimethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]isochromen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CEMIELPQKCGKKJ-COVGNLSFSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.118 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.07 |
| Compound Name | (1R,4aS,4bR,6aS,8S,9R,10aS,10bS,12aS)-1-ethenyl-8-hydroxy-9-methoxy-10a,12a-dimethyl-1,4,4a,4b,5,6,6a,7,8,9,10,10b,11,12-tetradecahydronaphtho[2,1-f]isochromen-3-one |
| Prediction Hob Swissadme | 0.0 |
| 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 | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.570062000000001 |
| Inchi | InChI=1S/C22H34O4/c1-5-19-21(2)9-8-15-14(16(21)11-20(24)26-19)7-6-13-10-17(23)18(25-4)12-22(13,15)3/h5,13-19,23H,1,6-12H2,2-4H3/t13-,14+,15-,16-,17-,18+,19+,21-,22-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC(=O)O[C@@H]2C=C)CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)OC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients