(4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-one

• ChemBase ID: 304250
• Molecular Formular: C30H48O
• Molecular Mass: 424.70152
• Monoisotopic Mass: 424.37051616
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C3[C@](CC2)(C)CCC(C3)(C)C)CC1)C)C)C)(C)C
• Canonical SMILES: O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CCC2=C3CC(C)(C)CC[C@@]3(CC[C@@]12C)C)C)C
• InChI: InChI=1S/C30H48O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h22-23H,9-19H2,1-8H3/t22-,23+,27+,28-,29+,30+/m0/s1
• InChIKey: KPUDOJPVQQJLGI-CKARLABJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,13,14,14a,14b-icosahydropicen-3-one
• IUPAC Traditional name: (4aR,6aR,6bS,8aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,13,14,14a-dodecahydro-1H-picen-3-one
• Synonyms: 13(18)-Oleanen-3-one

Database IDs

• CAS Number: 20248-08-2

CALCULATED PROPERTIES

• Acid pKa: 19.961897
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.923011
• LogD (pH = 7.4): 7.923011
• Log P: 7.923011
• Molar Refractivity: 130.8184 cm^3
• Polarizability: 52.226444 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.5