(1R,4aS,10aR)-7-acetyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

• ChemBase ID: 306050
• Molecular Formular: C19H24O3
• Molecular Mass: 300.39206
• Monoisotopic Mass: 300.17254463
• SMILES: C1C[C@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(=O)C)C)(C(=O)O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)O
• InChI: InChI=1S/C19H24O3/c1-12(20)13-5-7-15-14(11-13)6-8-16-18(15,2)9-4-10-19(16,3)17(21)22/h5,7,11,16H,4,6,8-10H2,1-3H3,(H,21,22)/t16-,18-,19-/m1/s1
• InChIKey: VUSNLFYUMKLEAV-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-7-acetyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: (1R,4aS,10aR)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• Synonyms: 16-Nor-15-oxodehydroabietic acid

Database IDs

• CAS Number: 200813-31-6

CALCULATED PROPERTIES

• Acid pKa: 4.2414927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7819052
• LogD (pH = 7.4): 1.0566033
• Log P: 4.0614033
• Molar Refractivity: 85.656 cm^3
• Polarizability: 33.290234 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder