[(3aS,4S,5Z,7R,9S,10Z,11aS)-7,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 137638787
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| Compound Synonyms | CHEMBL4070737 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aS,4S,5Z,7R,9S,10Z,11aS)-7,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABJWHYSCCHJFPV-GRNZDMRJSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.165 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.371 |
| Compound Name | [(3aS,4S,5Z,7R,9S,10Z,11aS)-7,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.2607164000000006 |
| Inchi | InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6-8,14-18,21-22H,5,9H2,1-4H3/b10-6-,11-7-,12-8-/t14-,15+,16+,17+,18-/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1/C=C(\[C@@H](C[C@@H](/C(=C\[C@H]2[C@@H]1C(=C)C(=O)O2)/C)O)O)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:cmaup_ingredients