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

• ChemBase ID: 304958
• Molecular Formular: C20H26O4
• Molecular Mass: 330.41804
• Monoisotopic Mass: 330.18310931
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(C(=O)C2)cc(cc1)C(C)(C)O)C)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2([C@H]1CC(=O)c1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H26O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,16,24H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,19-,20-/m1/s1
• InChIKey: MXPXAZNVQUWDFH-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid
• IUPAC Traditional name: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
• Synonyms: 15-Hydroxy-7-oxodehydroabietic acid

Database IDs

• CAS Number: 95416-25-4

CALCULATED PROPERTIES

• Acid pKa: 3.93207
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7143825
• LogD (pH = 7.4): 0.092454515
• Log P: 3.2891822
• Molar Refractivity: 91.9126 cm^3
• Polarizability: 35.82839 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder