(3S,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-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: 105042
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)[C@@H]2[C@H]1C)CO
• Canonical SMILES: OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CCC3[C@@]([C@@]2(CC1)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C)C
• InChI: InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22?,23?,24+,25+,27+,28-,29-,30-/m1/s1
• InChIKey: XUARCIYIVXVTAE-AZUMOFOVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-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: (3S,6aR,6bS,8aS,11R,12S,12aS,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol
• Synonyms: Urs-12-ene-3,28-diol; UVAOL

Database IDs

• CAS Number: 545-46-0
• EC Number: 208-888-3
• PubChem SID: 162093328
• PubChem CID: 6708704

CALCULATED PROPERTIES

• Acid pKa: 18.953297
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.1093416
• LogD (pH = 7.4): 6.1093416
• Log P: 6.1093416
• Molar Refractivity: 133.7555 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

• Melting Point: 223-225°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02158256

(Urs-12-ene-3,28-diol)