12alpha-12-Hydroxy-7,13-abietadien-18-oic acid
Basic information
- CAS
3484-61-5- Standard SMILES
CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1O- InChIKey
DYNISIGUMYFVJW-UHFFFAOYSA-N- Molecular formula
- C20H30O3
- Average molar mass
- 318.4 g/mol
- Monoisotopic mass
- 318.21949481
Names & identifiers
- Preferred name
- 12alpha-12-Hydroxy-7,13-abietadien-18-oic acid
- IUPAC
- 6-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
- English name
- 12-Hydroxyabietic acid
- Molecular formula
- C20H30O3
- Molecular weight
- 318.45
Names & synonyms
12-Hydroxyabietic acid12alpha-12-Hydroxy-7,13-abietadien-18-oic acidNSC1495456-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acidMEGxp0_002045SCHEMBL16716262DAA48461NSC-1495456-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid12-hydroxy rosin acidAbietic Acid Impurity 1612-Hydroxy-7,13-abietadien-18-oic acid
Show more names
(12α)-12-Hydroxyabieta-7,13-dien-18-oicaci12α-Hydroxyabietic acid/12-Hydroxyabietic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-6-hydroxy-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,6S,10aR)-
Database identifiers
- CAS
3484-61-5- PubChem CID
- 288368
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 573
Physicochemical properties
- Boiling point
- 483.2 · 483.2±45.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- pka
- 4.6 · 4.60±0.70(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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Compound notes
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