[(3aR,4R,6E,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate
PubChem CID: 162939818
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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 | 804.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4R,6E,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XZKPJTYEMBUMKN-WYGRZQGHSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.671 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.729 |
| Compound Name | [(3aR,4R,6E,9R,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-acetyloxy-2-(hydroxymethyl)but-2-enoate |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -2.356539600000001 |
| Inchi | InChI=1S/C22H28O8/c1-12-5-6-17(25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-23)7-8-28-15(4)24/h5,7,10,17-20,23,25H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10+,16-7+/t17-,18-,19-,20-/m1/s1 |
| Smiles | C/C/1=C\C[C@H](/C(=C/[C@@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/COC(=O)C)/CO)C(=C)C(=O)O2)/C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Balearica (Plant) Rel Props:Source_db:cmaup_ingredients