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

• ChemBase ID: 107590
• Molecular Formular: C28H45ClO2
• Molecular Mass: 449.1087
• Monoisotopic Mass: 448.31080836
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)Cl
• 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)OC(=O)Cl)C)C
• InChI: InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,27+,28-/m1/s1
• InChIKey: QNEPTKZEXBPDLF-JDTILAPWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl chloroformate; (1S,2R,5S,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-yl chloroformate
• IUPAC Traditional name: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl chloroformate; (1S,2R,5S,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-yl chloroformate
• Synonyms: Cholesteryl chloroformate; CHOLESTERYL CHLOROFORMATE; 胆固醇甲酰氯

Database IDs

• CAS Number: 7144-08-3
• EC Number: 230-447-9
• MDL Number: MFCD00003633
• Beilstein Number: 3223154
• PubChem SID: 24892982; 162089107; 24856249
• PubChem CID: 111262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.560741
• LogD (pH = 7.4): 8.560741
• Log P: 8.560741
• Molar Refractivity: 130.481 cm^3
• Polarizability: 51.776188 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)
• Optical Rotation: [α]20/D -29±1°, c = 5% in chloroform; [α]27/D -28°, c = 2 in chloroform
• Transition Temperature: cholesteric phase to isotropic phase 125.3 °C; crystalline phase to cholesteric phase 117.8 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: ≥99.0% (T); 95%
• Grade: puriss.
• Empirical Formula (Hill Notation): C28H45ClO2

DETAILS

MP Biomedicals - 05204267

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C77007

Packaging
25, 100 g in poly bottle