(4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase ID: 305972
• Molecular Formular: C30H46O3
• Molecular Mass: 454.68444
• Monoisotopic Mass: 454.34469533
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CCC(C1)(C)C)C)C)C)(C)C
• Canonical SMILES: OC(=O)[C@]12CC[C@@]3(C(=CC[C@H]4[C@@]3(C)CC[C@@H]3[C@]4(C)CCC(=O)C3(C)C)[C@@H]2CC(CC1)(C)C)C
• InChI: InChI=1S/C30H46O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-22H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,27-,28+,29+,30-/m0/s1
• InChIKey: FMIMFCRXYXVFTA-FUAOEXFOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (4aS,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
• Synonyms: Oleanonic acid

Database IDs

• CAS Number: 17990-42-0

CALCULATED PROPERTIES

• Acid pKa: 4.7442594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.333131
• LogD (pH = 7.4): 4.5561767
• Log P: 7.158361
• Molar Refractivity: 132.8022 cm^3
• Polarizability: 52.6831 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder