(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,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-icosahydropicene-3,9-diol

• ChemBase ID: 304877
• Molecular Formular: C30H50O3
• Molecular Mass: 458.7162
• Monoisotopic Mass: 458.37599546
• 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)[C@@H](CC(C1)(C)C)O)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(C[C@H]1O)(C)C)C)C)C
• InChI: InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1
• InChIKey: YOQAQNKGFOLRGT-UXXABWCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S,4aR,6aR,6bS,8aR,9R,12aS,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-icosahydropicene-3,9-diol
• IUPAC Traditional name: soyasapogenol B
• Synonyms: 12-Oleanene-3,22,24-triol; Soyasapogenol B

Database IDs

• CAS Number: 595-15-3

CALCULATED PROPERTIES

• Acid pKa: 14.485961
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.8915586
• LogD (pH = 7.4): 4.8915586
• Log P: 4.8915586
• Molar Refractivity: 135.1975 cm^3
• Polarizability: 53.963737 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0