[(3aS,4R,5R,6S,6aS,7R,9aS,9bR)-4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl] acetate
PubChem CID: 162983680
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| Topological Polar Surface Area | 125.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 843.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aS,4R,5R,6S,6aS,7R,9aS,9bR)-4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H26O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NKABGRCMUYRLLO-WZUGRFOZSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -2.464 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.108 |
| Compound Name | [(3aS,4R,5R,6S,6aS,7R,9aS,9bR)-4,5-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.158 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 422.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3402660000000015 |
| Inchi | InChI=1S/C21H26O9/c1-8-7-13(27-10(3)22)16-14(8)17-15(9(2)20(25)30-17)18(28-11(4)23)19(21(16,6)26)29-12(5)24/h7,13-19,26H,2H2,1,3-6H3/t13-,14-,15+,16-,17-,18-,19-,21+/m1/s1 |
| Smiles | CC1=C[C@H]([C@@H]2[C@@H]1[C@@H]3[C@@H]([C@H]([C@H]([C@@]2(C)O)OC(=O)C)OC(=O)C)C(=C)C(=O)O3)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients