(2R,4aS,6aR,6aS,6bR,11R,12aR,14bS)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
Basic information
- CAS
159359-62-3- Standard SMILES
CC1(C)C(=O)[C@H](O)C[C@@]2(C)C1CC[C@]1(C)[C@@H]2CC=C2[C@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C- InChIKey
NBVTUOKZVAKXHI-AVNWLYLOSA-N- Molecular formula
- C30H46O4
- Average molar mass
- 470.7 g/mol
- Monoisotopic mass
- 470.33960994
Names & identifiers
- Preferred name
- (2R,4aS,6aR,6aS,6bR,11R,12aR,14bS)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
- IUPAC
- (2R,4aS,6aR,6aS,6bR,11R,12aR,14bS)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acid
- English name
- dillenic acid A
- Molecular formula
- C30H46O4
- Molecular weight
- 470.68
Names & synonyms
(2R,4aS,6aR,6aS,6bR,11R,12aR,14bS)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxylic acidDTXSID709360892-Hydroxy-3-oxoolean-12-en-29-oic acid(5xi)-2alpha-Hydroxy-3-oxo-18alpha-olean-12-en-29-oic aciddillenic acid AOlean-12-en-29-oic acid, 2-hydroxy-3-oxo-, (2α,20β)-
Database identifiers
- CAS
159359-62-3- PubChem CID
- 190941
- DTXSID
DTXSID70936089
Properties
Computed structural properties
- XLogP
- 6.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 965
Physicochemical properties
- Boiling point
- 582.5 · 582.5±50.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.70(Predicted)
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Compound notes
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