(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(13C)methyl(6,7-13C2)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 136228
• 分子式: C27H46O
• 平均质量: 389.63150451
• 单一同位素质量: 389.36493061
• SMILES: C[C@H](CCC[13CH]([13CH3])[13CH3])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C
• Canonical SMILES: [13CH3][13CH](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)O)C)[13CH3]
• InChI: InChI=1S/C27H46O/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/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1/i1+1,2+1,18+1
• InChIKey: HVYWMOMLDIMFJA-GOJYHJQNSA-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-(^1^3C)methyl(6,7-^1^3C₂)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC传统名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(^1^3C)methyl(6,7-^1^3C₂)heptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• 别名: 胆固醇-25,26,27-13C3; Cholesterol-25,26,27-13C3

登记号

• MDL号: MFCD01073852
• PubChem SID: 162230499
• PubChem CID: 71309680

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.112889
• LogD (pH = 7.4): 7.112889
• Log P: 7.112889
• 摩尔折射率: 120.6165 cm^3
• 极化性: 47.977962 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: 147-149 °C(lit.)
• 质量偏移: M+3

安全信息

• 德国WGK号: 2

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 389.60 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C24H46O

详细说明

Sigma Aldrich - 707678

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.