(3S,4aR,6aR,6bR,8aS,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

• ChemBase ID: 304382
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2([C@H](CC1)[C@@H]1[C@](CC2)(C)CC=C([C@H]1C)C)C)C)C)(C)C)O
• Canonical SMILES: CC1=CC[C@]2([C@H]([C@@H]1C)[C@H]1CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C
• InChI: InChI=1S/C30H50O/c1-19-11-14-27(5)17-18-29(7)21(25(27)20(19)2)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h11,20-25,31H,9-10,12-18H2,1-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
• InChIKey: NGFFRJBGMSPDMS-ZJJHUPNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6aR,6bR,8aS,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
• IUPAC Traditional name: (3S,4aR,6aR,6bR,8aS,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,12,12a,12b,13,14,14a-tetradecahydro-1H-picen-3-ol
• Synonyms: 20-Taraxasten-3-ol; Pseudotaraxasterol

Database IDs

• CAS Number: 464-98-2

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.390113
• LogD (pH = 7.4): 7.390113
• Log P: 7.390113
• Molar Refractivity: 131.9808 cm^3
• Polarizability: 52.777435 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0