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

• ChemBase ID: 305777
• Molecular Formular: C30H48O2
• Molecular Mass: 440.70092
• Monoisotopic Mass: 440.36543078
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1[C@@](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)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
• InChI: InChI=1S/C30H48O2/c1-25(2)22-10-13-30(7)23(28(22,5)12-11-24(25)32)9-8-20-21-18-26(3,19-31)14-15-27(21,4)16-17-29(20,30)6/h8,21-23,31H,9-19H2,1-7H3/t21-,22-,23+,26+,27+,28-,29+,30+/m0/s1
• InChIKey: LZJSBKQYABASHG-OQYAAAAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-one
• IUPAC Traditional name: (4aR,6aR,6bS,8aS,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one
• Synonyms: Mupinensisone

Database IDs

• CAS Number: 152253-67-3

CALCULATED PROPERTIES

• Acid pKa: 18.28521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.6858974
• LogD (pH = 7.4): 6.6858974
• Log P: 6.6858974
• Molar Refractivity: 132.8597 cm^3
• Polarizability: 52.814716 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder