[(3aR,4R,6E,8R,9R,10Z,11aR)-8,9-diacetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate
PubChem CID: 145949979
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| Compound Synonyms | CHEMBL4174630 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6E,8R,9R,10Z,11aR)-8,9-diacetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ABVAZWPWQGQNIB-QSPOTSNMSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.409 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.916 |
| Compound Name | [(3aR,4R,6E,8R,9R,10Z,11aR)-8,9-diacetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.004769000000002 |
| Inchi | InChI=1S/C24H30O9/c1-7-17(11-25)24(29)33-18-8-12(2)9-20(30-15(5)26)22(31-16(6)27)13(3)10-19-21(18)14(4)23(28)32-19/h7,9-10,18-22,25H,4,8,11H2,1-3,5-6H3/b12-9+,13-10-,17-7-/t18-,19-,20-,21-,22-/m1/s1 |
| Smiles | C/C=C(/CO)\C(=O)O[C@@H]1C/C(=C/[C@H]([C@@H](/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)OC(=O)C)OC(=O)C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients