(1S,2R,5S,10S,11S,14R,15S)-14-[(2S,5R)-5-hydroxy-6-(13C)methyl(4,5,6,7-13C4)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 136552
• 分子式: C27H46O2
• 平均质量: 407.61621419
• 单一同位素质量: 407.3665549
• SMILES: C[C@H](C[13CH2][13C@H]([13CH]([13CH3])[13CH3])O)[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: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C[13CH2][13C@H]([13CH]([13CH3])[13CH3])O)C)C)C1)C
• InChI: InChI=1S/C27H46O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20+,21+,22-,23+,24+,25-,26+,27-/m1/s1/i1+1,2+1,11+1,17+1,25+1
• InChIKey: IOWMKBFJCNLRTC-LXSOUMLFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15S)-14-[(2S,5R)-5-hydroxy-6-(^1^3C)methyl(4,5,6,7-^1^3C₄)heptan-2-yl]-2,15-dimethyltetracyclo[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,15S)-14-[(2S,5R)-5-hydroxy-6-(^1^3C)methyl(4,5,6,7-^1^3C₄)heptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• 别名: 5-Cholestene-3β,24-diol-23,24,25,26,27-13C5; 24(S)-Hydroxycholesterol-23,24,25,26,27-13C5

登记号

• PubChem SID: 162230822
• PubChem CID: 71309910

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.8041244
• LogD (pH = 7.4): 5.8041244
• Log P: 5.8041244
• 摩尔折射率: 122.209 cm^3
• 极化性: 48.564686 Å^3
• 极化表面积: 40.46 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

• 质量偏移: M+5

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38-48
• 安全公开号: 26-36-45
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335-H373-H413
• GHS警示性声明: P261-P280-P305 + P351 + P338

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 407.57 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C22H46O2

详细说明

Sigma Aldrich - 733334

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.