(4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one

• ChemBase ID: 305484
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1C(=O)[C@@H]([C@@]2([C@@H](C1)[C@]1([C@H](CC2)[C@@]2([C@@](CC1)([C@H]1[C@](CC2)(C)CC[C@@](C1)(C)CO)C)C)C)C)C
• Canonical SMILES: OC[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3([C@@H]([C@]1(CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C)C
• InChI: InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,4)11-10-23-28(22,5)15-17-30(7)24-18-25(2,19-31)12-13-26(24,3)14-16-29(23,30)6/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,25+,26+,27+,28-,29+,30-/m0/s1
• InChIKey: NAOCHKKFDYTOII-MGIZKUGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-docosahydropicen-3-one
• IUPAC Traditional name: (4R,4aS,6aS,6bR,8aS,11R,12aR,12bS,14aS,14bS)-11-(hydroxymethyl)-4,4a,6b,8a,11,12b,14a-heptamethyl-tetradecahydro-1H-picen-3-one
• Synonyms: 29-Hydroxyfriedelan-3-one

Database IDs

• CAS Number: 39903-21-4

CALCULATED PROPERTIES

• Acid pKa: 18.21976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.83551
• LogD (pH = 7.4): 6.83551
• Log P: 6.83551
• Molar Refractivity: 131.9838 cm^3
• Polarizability: 53.05194 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder