(1S,2R,5S,10S,11S,14R,15R)-5-chloro-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene

• ChemBase ID: 126554
• Molecular Formular: C27H45Cl
• Molecular Mass: 405.0992
• Monoisotopic Mass: 404.32097912
• SMILES: Cl[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)[C@@]2(C)CC1
• 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)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/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: OTVRYZXVVMZHHW-DPAQBDIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-5-chloro-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene
• IUPAC Traditional name: cholesteryl chloride
• Synonyms: 3-Chlorocholest-5-ene; 3β-Chlorocholest-5-ene; Cholesteryl chloride; 3β-Chloro-5-cholestene; Cholesteryl chloride; 3β-氯胆甾-5-烯; 氯化胆固醇

Database IDs

• CAS Number: 910-31-6
• EC Number: 213-004-4
• MDL Number: MFCD00003632
• Beilstein Number: 2703655
• PubChem SID: 24892978; 162220886
• PubChem CID: 92850
• Chemspider ID: 16498751
• Wikipedia Title: Cholesteryl_chloride

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: 123.6675 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: 94-96 °C; 94-96 °C(lit.); 94-96°C
• Optical Rotation: [α]25/D -24°, c = 1 in chloroform; -26 (c=1 in benzene)

Safety Information

• German water hazard class: 3
• Safety Statements: S22 S24/25
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~98%; 97%; 98%
• Empirical Formula (Hill Notation): C27H45Cl

DETAILS

Sigma Aldrich - C76604

Packaging
25, 100 g in poly bottle