(3S,4aR,6aR,8aS,12aS,12bS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol

• ChemBase ID: 305415
• Molecular Formular: C30H50O2
• Molecular Mass: 442.7168
• Monoisotopic Mass: 442.38108084
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)(C2=CC[C@@]3([C@H]([C@@]2(CC1)C)CC(CC3)(C)C)CO)C)C)(C)C)O
• Canonical SMILES: OC[C@]12CC=C3[C@@]([C@@H]2CC(CC1)(C)C)(C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C30H50O2/c1-25(2)16-17-30(19-31)15-10-22-28(6)12-8-20-26(3,4)24(32)11-14-27(20,5)21(28)9-13-29(22,7)23(30)18-25/h10,20-21,23-24,31-32H,8-9,11-19H2,1-7H3/t20-,21+,23-,24-,27-,28+,29+,30-/m0/s1
• InChIKey: RJAKLUPHSBOQNU-GCHNNGBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aR,6aR,8aS,12aS,12bS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol
• IUPAC Traditional name: (3S,4aR,6aR,8aS,12aS,12bS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,11,11,12b,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
• Synonyms: Myricadiol

Database IDs

• CAS Number: 17884-88-7

CALCULATED PROPERTIES

• Acid pKa: 18.952953
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.12237
• LogD (pH = 7.4): 6.12237
• Log P: 6.12237
• Molar Refractivity: 133.682 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

• Apperance: Powder