(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编号: 107590
• 分子式: C28H45ClO2
• 平均质量: 449.1087
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: 胆固醇甲酰氯; Cholesteryl chloroformate; CHOLESTERYL CHLOROFORMATE

登记号

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

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 8.560741
• LogD (pH = 7.4): 8.560741
• Log P: 8.560741
• 摩尔折射率: 130.481 cm^3
• 极化性: 51.776188 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 115-117 °C(lit.)
• 比旋光度: [α]20/D -29±1°, c = 5% in chloroform; [α]27/D -28°, c = 2 in chloroform
• 转变温度: cholesteric phase to isotropic phase 125.3 °C; crystalline phase to cholesteric phase 117.8 °C

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: 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

产品相关信息

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

详细说明

MP Biomedicals - 05204267

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C77007

包装
25, 100 g in poly bottle