(3S,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol

• ChemBase ID: 304386
• 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)CCC(=C)[C@H]1C)C)C)C)(C)C)O
• Canonical SMILES: C=C1CC[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/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23-,24+,25-,27-,28+,29-,30-/m1/s1
• InChIKey: XWMMEBCFHUKHEX-ZJJHUPNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6aR,6bR,8aR,12S,12aR,12bR,14aR,14bR)-4,4,6a,6b,8a,12,14b-heptamethyl-11-methylidene-docosahydropicen-3-ol
• IUPAC Traditional name: taraxasterol
• Synonyms: Taraxasterol

Database IDs

• CAS Number: 1059-14-9

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.448046
• LogD (pH = 7.4): 7.4480467
• Log P: 7.4480467
• Molar Refractivity: 130.9083 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: 96.5