(1R,2R,9R,10S,13R,14R,17S,19R)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicos-5-en-17-ol

• ChemBase ID: 305453
• 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@@]1(C(=C(CC1)C(C)C)CC2)C)C)C)C)(C)C)O
• Canonical SMILES: CC(C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]1[C@@]3(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C
• InChI: InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)21(20)12-17-29(7)23(27)9-10-24-28(6)16-14-25(31)26(3,4)22(28)13-18-30(24,29)8/h19,22-25,31H,9-18H2,1-8H3/t22-,23+,24+,25-,27-,28-,29+,30+/m0/s1
• InChIKey: DHBQQMHTQXHLJU-JFAFVJIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,9R,10S,13R,14R,17S,19R)-1,2,9,14,18,18-hexamethyl-6-(propan-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-en-17-ol
• IUPAC Traditional name: (1R,2R,9R,10S,13R,14R,17S,19R)-6-isopropyl-1,2,9,14,18,18-hexamethylpentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicos-5-en-17-ol
• Synonyms: Hop-17(21)-en-3β-ol

Database IDs

• CAS Number: 564-14-7

CALCULATED PROPERTIES

• Acid pKa: 19.489433
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.346455
• LogD (pH = 7.4): 7.346455
• Log P: 7.346455
• Molar Refractivity: 131.7142 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