[(4aS,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-yl]methyl acetate
PubChem CID: 145949730
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| Compound Synonyms | CHEMBL4173770 |
|---|---|
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 658.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(4aS,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C24H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFJPEEMSSGYBCP-AWIGMLKBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.958 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.577 |
| Compound Name | [(4aS,5S,6aR,7S,11aS,11bR)-5-acetyloxy-4,4,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-7-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 402.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.346278406896553 |
| Inchi | InChI=1S/C24H34O5/c1-14(25)28-13-18-16-7-10-27-20(16)12-19-17(18)11-21(29-15(2)26)22-23(3,4)8-6-9-24(19,22)5/h7,10,17-19,21-22H,6,8-9,11-13H2,1-5H3/t17-,18+,19-,21-,22-,24+/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H]2C[C@@H]([C@@H]3[C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bowdichia Virgilioides (Plant) Rel Props:Source_db:cmaup_ingredients