(3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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: 305385
• Molecular Formular: C31H52O2
• Molecular Mass: 456.74338
• Monoisotopic Mass: 456.3967309
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=C[C@H]1OC)[C@H]1[C@](CC2)(C)CCC(C1)(C)C)C)C)C)(C)C)O
• Canonical SMILES: CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@]2([C@]2([C@H]1[C@@]1(C)CC[C@@H](C([C@@H]1CC2)(C)C)O)C)C
• InChI: InChI=1S/C31H52O2/c1-26(2)14-15-28(5)16-17-30(7)20(21(28)19-26)18-22(33-9)25-29(6)12-11-24(32)27(3,4)23(29)10-13-31(25,30)8/h18,21-25,32H,10-17,19H2,1-9H3/t21-,22+,23-,24-,25+,28+,29-,30+,31+/m0/s1
• InChIKey: VKGXBRHZFJRMOC-BCZIGNCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-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,4aR,6aR,6bS,8aR,12aR,14R,14aR,14bS)-14-methoxy-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
• Synonyms: Triptohypol F

Database IDs

• CAS Number: 268541-26-0

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.89341
• LogD (pH = 7.4): 6.89341
• Log P: 6.89341
• Molar Refractivity: 138.097 cm^3
• Polarizability: 55.28445 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder