Acanthoglabrolide
PubChem CID: 54598650
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| Compound Synonyms | Acanthoglabrolide, NSC277280, NSC-277280, ACANTHOGLABROLIDE B800379K268 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(6Z,10E)-6-formyl-10-methyl-3-methylidene-5-(2-methylpropanoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-hydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C23H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VJHCWQQVNXOXRL-ZINDJXDISA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -2.724 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.581 |
| Compound Name | Acanthoglabrolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.420007000000001 |
| Inchi | InChI=1S/C23H30O8/c1-12(2)20(25)30-18-15(11-24)9-7-8-13(3)10-16-17(14(4)21(26)29-16)19(18)31-22(27)23(5,6)28/h9-12,16-19,28H,4,7-8H2,1-3,5-6H3/b13-10+,15-9+ |
| Smiles | C/C/1=C\C2C(C(C(/C(=C/CC1)/C=O)OC(=O)C(C)C)OC(=O)C(C)(C)O)C(=C)C(=O)O2 |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients