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

• ChemBase ID: 304348
• Molecular Formular: C20H28O3
• Molecular Mass: 316.43452
• Monoisotopic Mass: 316.20384476
• SMILES: C1C[C@@]([C@H]2[C@](C1)(c1c(CC2)cc(cc1)C(C)(C)O)C)(C)C(=O)O
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(O)(C)C)C
• InChI: InChI=1S/C20H28O3/c1-18(2,23)14-7-8-15-13(12-14)6-9-16-19(15,3)10-5-11-20(16,4)17(21)22/h7-8,12,16,23H,5-6,9-11H2,1-4H3,(H,21,22)/t16-,19-,20-/m1/s1
• InChIKey: ILQLITDRYFHAGM-NSISKUIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,10aR)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-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-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
• Synonyms: 15-Hydroxydehydroabietic acid

Database IDs

• CAS Number: 54113-95-0

CALCULATED PROPERTIES

• Acid pKa: 4.30371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2124858
• LogD (pH = 7.4): 1.473268
• Log P: 4.4335575
• Molar Refractivity: 91.1261 cm^3
• Polarizability: 35.693527 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder