Basic information
- CAS
81127-16-4- Standard SMILES
C/C=C(/C)C(=O)O[C@H]1[C@H]2C(=C(C)[C@@H]1OC(=O)/C(C)=C\C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)C=C(C)C)C[C@]2(C)OC(C)=O- InChIKey
LWNKGMGHTUCOSK-VEGRBQHTSA-N- Molecular formula
- C32H42O12
- Average molar mass
- 618.7 g/mol
- Monoisotopic mass
- 618.26762677
Overview
Thapsivillosin A has been reported in Thapsia maxima, Thapsia garganica, and Thapsia villosa with data available.
Names & identifiers
- Preferred name
- Thapsivillosin A
- IUPAC
- [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-7-yl] (Z)-2-methylbut-2-enoate
- English name
- thapsivillosin A
- Molecular formula
- C32H42O12
- Molecular weight
- 618.68
Names & synonyms
Thapsivillosin A81127-16-4RefChem:189120((3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-((Z)-2-methylbut-2-enoyl)oxy-4-(3-methylbut-2-enoyloxy)-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno(4,5-b)furan-7-yl) (Z)-2-methylbut-2-enoate2-Butenoic acid, 2-methyl- 6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-((3-methyl-1-oxo-2-butenyl)oxy)-2-oxoazuleno(4,5-b)furan-7,8-diyl ester, (3R-(3alpha,3abeta,4alpha,6beta,7beta(Z),8alpha(Z),9balpha))-SCHEMBL216753062-Butenoic acid, 2-methyl-, (3R,3aS,4R,6R,6aS,7R,8R,9bR)-6-(acetyloxy)-2,3,3a,4,5,6,6a,7,8,9b-decahydro-3,3a-dihydroxy-3,6,9-trimethyl-4-[(3-methyl-1-oxo-2-butenyl)oxy]-2-oxoazuleno[4,5-b]furan-7,8-diyl ester, (2Z,2'Z)- (9CI)
Database identifiers
- CAS
81127-16-4- PubChem CID
- 129010976
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,380
Physicochemical properties
- Boiling point
- 675.4 · 675.4±55.0 °C(Predicted)
- Density
- 1.28 · 1.28±0.1 g/cm3(Predicted)
- pka
- 10.54 · 10.54±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…