[(3aS,4R,6R,9S,10S,11aR)-6-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162876033
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 782.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,4R,6R,9S,10S,11aR)-6-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QHGWZSLYSOBOIR-CXRHAJCDSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -2.093 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.082 |
| Compound Name | [(3aS,4R,6R,9S,10S,11aR)-6-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.590938800000001 |
| Inchi | InChI=1S/C22H30O8/c1-7-11(2)20(26)29-17-10-22(6,30-14(5)23)18(25)9-15(24)12(3)8-16-19(17)13(4)21(27)28-16/h7,12,15-17,19,24H,4,8-10H2,1-3,5-6H3/b11-7-/t12-,15-,16+,17+,19-,22+/m0/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@@H]1C[C@@](C(=O)C[C@@H]([C@H](C[C@@H]2[C@@H]1C(=C)C(=O)O2)C)O)(C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Foveolata (Plant) Rel Props:Source_db:cmaup_ingredients