[(3aR,6Z,9S,10E,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate
PubChem CID: 162872649
Connections displayed (default: 10).
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 840.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,6Z,9S,10E,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZTYOOVAPGOQDZ-OJVYPSFZSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.24 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.389 |
| Compound Name | [(3aR,6Z,9S,10E,11aR)-9-acetyloxy-4-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (2R,3R)-2,3-dimethyloxirane-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.809839600000001 |
| Inchi | InChI=1S/C22H28O8/c1-10-7-8-15(27-14(5)23)11(2)9-16-17(12(3)20(25)28-16)18(24)19(10)29-21(26)22(6)13(4)30-22/h7,9,13,15-19,24H,3,8H2,1-2,4-6H3/b10-7-,11-9+/t13-,15+,16-,17+,18?,19?,22-/m1/s1 |
| Smiles | C[C@@H]1[C@](O1)(C)C(=O)OC/2C([C@@H]3[C@@H](/C=C(/[C@H](C/C=C2/C)OC(=O)C)\C)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asteraceae (Plant) Rel Props:Source_db:cmaup_ingredients