[(3aR,4R,5R,6S,6aR,7R,9aR,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] (2R)-2-methylbutanoate
PubChem CID: 163191017
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3aR,4R,5R,6S,6aR,7R,9aR,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] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZCPYDNEPXNLPT-GAQNSBNESA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -2.407 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.235 |
| Compound Name | [(3aR,4R,5R,6S,6aR,7R,9aR,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] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.863438800000001 |
| Inchi | InChI=1S/C22H30O8/c1-7-9(2)20(25)30-19-17(24)15-11(4)21(26)29-18(15)14-10(3)8-13(28-12(5)23)16(14)22(19,6)27/h8-9,13-19,24,27H,4,7H2,1-3,5-6H3/t9-,13-,14+,15-,16+,17-,18-,19-,22+/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@@H]1[C@@H]([C@@H]2[C@@H]([C@@H]3[C@@H]([C@]1(C)O)[C@@H](C=C3C)OC(=O)C)OC(=O)C2=C)O |
| 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