(1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-4-ol

• ChemBase ID: 126791
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@]2(C)[C@]1(C)CC[C@@]13C[C@]41C(=CCC(C)(C)[C@@H]4CC[C@@H]23)O
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)C(=CCC2(C)C)O)C)C)C
• InChI: InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-16-28(7)24-12-11-23-26(4,5)15-14-25(31)30(23)19-29(24,30)18-17-27(22,28)6/h14,20-24,31H,8-13,15-19H2,1-7H3/t21-,22-,23+,24+,27-,28+,29+,30-/m1/s1
• InChIKey: UYPYBUZTJLFCHS-DGUMGERNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadec-4-en-4-ol
• IUPAC Traditional name: cycloartenol
• Synonyms: 9beta,19-cyclo-24-lanosten-3beta-ol; (3beta)-9,19-Cyclolanost-24-en-3-ol; Cycloartenol

Database IDs

• CAS Number: 469-38-5
• PubChem SID: 162221119
• PubChem CID: 92110; 20112196
• Chemspider ID: 16788581
• Wikipedia Title: Cycloartenol

CALCULATED PROPERTIES

• Acid pKa: 9.955492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 8.151269
• LogD (pH = 7.4): 8.150078
• Log P: 8.151284
• Molar Refractivity: 132.6766 cm^3
• Polarizability: 52.777435 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false