(1R,4aR,4bR,6S,10aR)-6-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid

• ChemBase ID: 304170
• Molecular Formular: C20H30O3
• Molecular Mass: 318.4504
• Monoisotopic Mass: 318.21949482
• SMILES: C1C[C@]([C@H]2[C@](C1)([C@@H]1C(=CC2)C=C([C@H](C1)O)C(C)C)C)(C(=O)O)C
• Canonical SMILES: CC(C1=CC2=CC[C@@H]3[C@]([C@H]2C[C@@H]1O)(C)CCC[C@@]3(C)C(=O)O)C
• InChI: InChI=1S/C20H30O3/c1-12(2)14-10-13-6-7-17-19(3,15(13)11-16(14)21)8-5-9-20(17,4)18(22)23/h6,10,12,15-17,21H,5,7-9,11H2,1-4H3,(H,22,23)/t15-,16-,17+,19+,20+/m0/s1
• InChIKey: DYNISIGUMYFVJW-OCBLOMHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aR,4bR,6S,10aR)-6-hydroxy-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: (1R,4aR,4bR,6S,10aR)-6-hydroxy-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
• Synonyms: 12-Hydroxy-7,13-abietadien-18-oic acid; 12-Hydroxyabietic acid

Database IDs

• CAS Number: 3484-61-5

CALCULATED PROPERTIES

• Acid pKa: 4.4670124
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6516523
• LogD (pH = 7.4): 0.8862907
• Log P: 3.721754
• Molar Refractivity: 92.7297 cm^3
• Polarizability: 36.02417 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder