(3R,4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-ol

• ChemBase ID: 304156
• Molecular Formular: C30H52O
• Molecular Mass: 428.73328
• Monoisotopic Mass: 428.40181628
• SMILES: C1[C@H]([C@@H]([C@@]2([C@@H](C1)[C@]1([C@H](CC2)[C@@]2([C@@](CC1)([C@H]1[C@@](CC2)(CCC(C1)(C)C)C)C)C)C)C)C)O
• Canonical SMILES: O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C)C
• InChI: InChI=1S/C30H52O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21+,22+,23-,24+,26+,27+,28-,29+,30-/m0/s1
• InChIKey: XCDQFROEGGNAER-VYFOYESCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-docosahydropicen-3-ol
• IUPAC Traditional name: (3R,4R,4aS,6aS,6bR,8aR,12aR,12bS,14aS,14bS)-4,4a,6b,8a,11,11,12b,14a-octamethyl-hexadecahydropicen-3-ol
• Synonyms: Friedelanol

Database IDs

• CAS Number: 5085-72-3

CALCULATED PROPERTIES

• Acid pKa: 19.215334
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.730767
• LogD (pH = 7.4): 7.730767
• Log P: 7.730767
• Molar Refractivity: 131.1343 cm^3
• Polarizability: 53.01224 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 99.0