[(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate
PubChem CID: 163071379
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Is Pains | False |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SNDQMVKMRFXZNM-CNZCLQOQSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(3aR,4R,5R,6S,6aR,7R,9aS,9bR)-7-acetyloxy-4,6-dihydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-5-yl] 2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6156714000000005 |
| Inchi | InChI=1S/C21H28O8/c1-8(2)19(24)29-18-16(23)14-10(4)20(25)28-17(14)13-9(3)7-12(27-11(5)22)15(13)21(18,6)26/h7-8,12-18,23,26H,4H2,1-3,5-6H3/t12-,13-,14-,15+,16-,17-,18-,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(C)C)O)C(=C)C(=O)O3)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Grandis (Plant) Rel Props:Source_db:cmaup_ingredients