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

• ChemBase ID: 305479
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1[C@@H]([C@@]([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(CO)C)O
• Canonical SMILES: OC[C@@]1(C)[C@@H](O)CC[C@]2([C@H]1CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(CC1)(C)C)C)C)C
• InChI: InChI=1S/C30H50O2/c1-25(2)14-15-26(3)16-17-29(6)20(21(26)18-25)8-9-23-27(4)12-11-24(32)28(5,19-31)22(27)10-13-30(23,29)7/h8,21-24,31-32H,9-19H2,1-7H3/t21-,22+,23+,24-,26+,27-,28+,29+,30+/m0/s1
• InChIKey: NTWLPZMPTFQYQI-FLZFTVBESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol
• IUPAC Traditional name: 24-hydroxy-β-amyrin
• Synonyms: Olean-12-ene-3,24-diol

Database IDs

• CAS Number: 119318-15-9

CALCULATED PROPERTIES

• Acid pKa: 14.485961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.12237
• LogD (pH = 7.4): 6.12237
• Log P: 6.12237
• Molar Refractivity: 133.682 cm^3
• Polarizability: 53.36447 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder