9-Hydroxyglabratolide
PubChem CID: 5991494
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| Compound Synonyms | 9-Hydroxyglabratolide, ((6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca(b)furan-4-yl) 2-methylpropanoate, (3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca(b)furan-4-yl 2-methylpropanoic acid, (3AR,4S,5S,11as)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-2H,3H,3ah,4H,5H,8H,9H,11ah-cyclodeca[b]furan-4-yl 2-methylpropanoic acid, [(6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate, NSC277283, NSC-277283, GLABRATOLIDE, 9-HYDROXY- B800379K299, 75744-68-2 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6E,10E)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YAVQKFOMLWQFEM-JWCOLNTHSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.503 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.617 |
| Compound Name | 9-Hydroxyglabratolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.1094490000000006 |
| Inchi | InChI=1S/C19H24O6/c1-10(2)18(22)25-17-15-12(4)19(23)24-14(15)8-11(3)6-5-7-13(9-20)16(17)21/h7-10,14-17,21H,4-6H2,1-3H3/b11-8+,13-7- |
| Smiles | C/C/1=C\C2C(C(C(/C(=C\CC1)/C=O)O)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Daphne Genkwa (Plant) Rel Props:Source_db:cmaup_ingredients