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

• ChemBase ID: 4109
• Molecular Formular: C27H46O
• Molecular Mass: 386.65354
• Monoisotopic Mass: 386.35486609
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](O)CC[C@@]4(C)[C@@H]3CC[C@]12C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@H]2CC=C2[C@@]1(C)CC[C@H](C2)O)C)C
• InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21-,22+,23-,24+,25-,26-,27-/m1/s1
• InChIKey: HVYWMOMLDIMFJA-MFYRMPRMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 57-88-5
• PubChem SID: 160967541; 46508234
• PubChem CID: 46937002

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.112889
• LogD (pH = 7.4): 7.112889
• Log P: 7.112889
• Molar Refractivity: 120.6165 cm^3
• Polarizability: 47.977962 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 18.20429

ALOGPS 2.1

• Log P: 7.02
• LOG S: -7.14
• Solubility (Water): 2.79e-05 g/l

DETAILS

DrugBank - DB04540

• Drug Groups: experimental
• Description: The principal sterol of all higher animals, distributed in body tissues, especially the brain and spinal cord, and in animal fats and oils. [PubChem]