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

• ChemBase编号: 109833
• 分子式: C27H48O
• 平均质量: 388.66942
• 单一同位素质量: 388.37051616
• SMILES: CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[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[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C
• InChI: InChI=1S/C27H48O/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/h18-25,28H,6-17H2,1-5H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1
• InChIKey: QYIXCDOBOSTCEI-QCYZZNICSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-ol; (1S,2S,5S,7S,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC传统名: dihydrocholesterol
• 别名: 3β-羟基-5α-胆甾烷; 5α-胆甾烷-3β-醇; 胆甾烷醇; (+)-二氢胆固醇 溶液; 3β-胆甾烷醇; 5α-胆甾烷-3β-醇; β-CHOLESTANOL; β-Cholestanol; Dihydrocholesterol; 5α-Cholestan-3β-ol; 5alpha-Cholestan-3beta-ol; Cholestanol; (+)-Dihydrocholesterol solution; 3β-Cholestanol; 3β-Hydroxy-5α-cholestane; 5α-Cholestan-3β-ol

登记号

• CAS号: 80-97-7
• EC号: 201-315-8; 200-663-8
• MDL号: MFCD00066413
• Beilstein号: 2418594
• 默克索引号: 142200
• PubChem SID: 162095597; 24870714; 24893999
• PubChem CID: 6665

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.5184684
• LogD (pH = 7.4): 7.5184684
• Log P: 7.5184684
• 摩尔折射率: 119.7665 cm^3
• 极化性: 48.212616 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 140-142 °C(lit.); 140-144°C
• 比旋光度: +24 (c=1 in chloroform)

安全信息

• RTECS编号: FZ6350000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1888
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-38-40-48/20/22
• 安全公开号: 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H351-H373
• GHS警示性声明: P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 1888 6.1/PG 3
• 保存温度: room temp

药理学性质

• 相关基因信息: human ... POLA1(5422), TOP2A(7153)rat ... Polb(29240)

产品相关信息

• 纯度: ≥95%; 98%
• 浓度: 10 mg/mL in chloroform
• 级别: analytical standard
• 包装: ampule of 1 mL
• Empirical Formula (Hill Notation): C27H48O

详细说明

MP Biomedicals - 05212752

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D6128

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. D6128.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.