5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene

• ChemBase ID: 102874
• Molecular Formular: C27H45Cl
• Molecular Mass: 405.0992
• Monoisotopic Mass: 404.32097912
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(Cl)CCC4(C)C3CCC12C
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)Cl)C)C
• InChI: InChI=1S/C27H45Cl/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/h9,18-19,21-25H,6-8,10-17H2,1-5H3
• InChIKey: OTVRYZXVVMZHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• IUPAC Traditional name: 5-chloro-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene
• Synonyms: 3β-Chloro-5-cholestene; CHOLESTERYL CHLORIDE

Database IDs

• CAS Number: 910-31-6
• EC Number: 213-004-4
• PubChem SID: 162090290
• PubChem CID: 458088

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.467481
• LogD (pH = 7.4): 8.467481
• Log P: 8.467481
• Molar Refractivity: 123.667496 cm^3
• Polarizability: 49.1573 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-96°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: ~99%

DETAILS

MP Biomedicals - 02104869

Off-white crystals
Purity: ~99%

MP Biomedicals - 05207831

MP Biomedicals Rare Chemical collection