(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase ID: 304966
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: C1[C@@H]([C@H]([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CCC(=C)C(C)C)C)C)C3)C)O
• Canonical SMILES: C=C(C(C)C)CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H]([C@H]2C)O)C)C
• InChI: InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h19,21-26,31H,3,8-18H2,1-2,4-7H3/t21-,22+,23-,24+,25+,26+,27-,28+,29-,30+/m1/s1
• InChIKey: HUNLTIZKNQDZEI-PGFZVWMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC Traditional name: cycloeucalenol
• Synonyms: 24-Methylene-29-norcycloartan-3-ol; Cycloeucalenol

Database IDs

• CAS Number: 469-39-6

CALCULATED PROPERTIES

• Acid pKa: 18.892582
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.514614
• LogD (pH = 7.4): 7.514614
• Log P: 7.514614
• Molar Refractivity: 131.1112 cm^3
• Polarizability: 52.777435 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0