(1S,2S,5S,6R,9S,10R,14S,17S,19R)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-12-en-17-ol

• ChemBase ID: 305188
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: C1[C@@H](C([C@H]2[C@](C1)(C1=CC[C@]3([C@]([C@@H]1CC2)(CC[C@@]1([C@@H]3CC[C@@H]1C(C)C)C)C)C)C)(C)C)O
• Canonical SMILES: CC([C@H]1CC[C@H]2[C@@]1(C)CC[C@@]1([C@]2(C)CC=C2[C@H]1CC[C@@H]1[C@]2(C)CC[C@@H](C1(C)C)O)C)C
• InChI: InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3/t20-,22-,23+,24+,25+,27-,28+,29+,30-/m1/s1
• InChIKey: VWYANPOOORUCFJ-RLUCXGOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,6R,9S,10R,14S,17S,19R)-2,5,10,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-en-17-ol
• IUPAC Traditional name: (1S,2S,5S,6R,9S,10R,14S,17S,19R)-6-isopropyl-2,5,10,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-12-en-17-ol
• Synonyms: Sorghumol

Database IDs

• CAS Number: 90582-44-8

CALCULATED PROPERTIES

• Acid pKa: 19.553793
• 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: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder