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

• ChemBase ID: 305284
• 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@H](CC1)C1=CC(CC[C@@]1(CC2)C(=O)O)(C)C)C)C)C)(C)C
• Canonical SMILES: OC(=O)[C@]12CC[C@@]3([C@@H](C2=CC(CC1)(C)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CCC(=O)C2(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/h18-19,21-22H,8-17H2,1-7H3,(H,32,33)/t19-,21+,22-,27+,28-,29-,30+/m1/s1
• InChIKey: UMYJVVZWBKIXQQ-QALSDZMNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6713-27-5

CALCULATED PROPERTIES

• Acid pKa: 4.6898885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.286555
• LogD (pH = 7.4): 4.508698
• 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