(2R,5R,7S,11S,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol

• ChemBase ID: 3350
• Molecular Formular: C30H50O
• Molecular Mass: 426.7174
• Monoisotopic Mass: 426.38616622
• SMILES: C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3
• Canonical SMILES: CC(=CCC[C@@H]([C@@H]1CC[C@]2([C@]1(C)CCC1=C2CC[C@H]2[C@@]1(C)CC[C@H](C2(C)C)O)C)C)C
• InChI: InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29+,30+/m0/s1
• InChIKey: CAHGCLMLTWQZNJ-RGEKOYMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R,7S,11S,14S,15R)-2,6,6,11,15-pentamethyl-14-[(2S)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-ol
• IUPAC Traditional name: @lanosterol
• Synonyms: Lanosterol

Database IDs

• CAS Number: 79-63-0
• PubChem SID: 46506323; 160966791
• PubChem CID: 46936757

CALCULATED PROPERTIES

ALOGPS 2.1

• Solubility (Water): 3.76e-04 g/l
• Log P: 7.72
• LOG S: -6.06

JChem

• Acid pKa: 19.553787
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.706672
• LogD (pH = 7.4): 7.7066727
• Log P: 7.7066727
• Molar Refractivity: 134.5447 cm^3
• Polarizability: 53.283455 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB03696

Drug information: experimental