(1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene](1-2H)ethylidene}-4-(2H2)methylidenecyclohexan-1-ol

• ChemBase编号: 143105
• 分子式: C27H44O
• 平均质量: 384.63766
• 单一同位素质量: 384.33921603
• SMILES: C=C1CC[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCC(C)C)C)O
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C\1/C[C@@H](O)CCC1=C)C)C
• InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12?,23-13+/t21-,24+,25-,26+,27-/m1/s1
• InChIKey: QYSXJUFSXHHAJI-SIFABRIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• IUPAC传统名: (1S)-3-{2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• 别名: 维生素 D3(6,19,19-d3) 溶液; 胆钙化醇 (6,19,19-d3); 胆骨化醇 (6,19,19-d3); Calciol (6,19,19-d3) solution; Cholecalciferol (6,19,19-d3) solution; Vitamin D3(6,19,19-d3) solution

登记号

• EC号: 200-578-6
• MDL号: MFCD11656127
• PubChem SID: 162237327
• PubChem CID: 71310874

理论计算性质

• Acid pKa: 18.384342
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.1254606
• LogD (pH = 7.4): 7.1254606
• Log P: 7.1254606
• 摩尔折射率: 123.2245 cm^3
• 极化性: 48.251457 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 14 °C; 57.2 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 11; 11-20
• 安全公开号: 16; 7-16
• GHS危险品标识: GHS02
• GHS警示词: Danger
• GHS危险声明: H225
• GHS警示性声明: P210
• 保存温度: -20°C

产品相关信息

• 纯度: 97% (CP)
• 浓度: 1 mg/mL in ethanol; 100 μg/mL in ethanol
• 同位素纯度: 97 atom % D
• 有效期: 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date)
• Mol. Weight: mol wt 387.57 by atom % calculation
• Empirical Formula (Hill Notation): C27D3H41O

详细说明

Sigma Aldrich - 731285

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.