(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-2H)ethylidene}-4-(2H2)methylidenecyclohexan-1-ol

• ChemBase编号: 142523
• 分子式: C28H44O2
• 平均质量: 412.64776
• 单一同位素质量: 412.33413065
• SMILES: C=C1CC[C@@H](C/C/1=C\C=C\1/CCC[C@]2([C@H]1CC[C@@H]2[C@H](C)C=C[C@H](C)C(C)(C)O)C)O
• Canonical SMILES: O[C@H]1CCC(=C)/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(O)(C)C)C)C)C)/C1
• InChI: InChI=1S/C28H44O2/c1-19-10-14-24(29)18-23(19)13-12-22-8-7-17-28(6)25(15-16-26(22)28)20(2)9-11-21(3)27(4,5)30/h9,11-13,20-21,24-26,29-30H,1,7-8,10,14-18H2,2-6H3/b11-9?,22-12?,23-13+/t20-,21+,24+,25-,26+,28-/m1/s1
• InChIKey: KJKIIUAXZGLUND-QHJICBBPSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• IUPAC传统名: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene](1-^2H)ethylidene}-4-(^2H₂)methylidenecyclohexan-1-ol
• 别名: 25-羟基钙化醇 (6,19,19-d3) 溶液; 25-羟麦角甾醇 (6,19,19-d3) 溶液; 25-羟基维生素 D2 (6,19,19-d3) 溶液; 25-羟基钙化醇 (6,19,19-d3); 25-羟麦角甾醇 (6,19,19-d3); 25-羟基维生素 D2 (6,19,19-d3); 25-Hydroxyergocalciferol (6,19,19-d3) solution; 25-Hydroxycalciferol (6,19,19-d3) solution; 25-Hydroxyvitamin D2 (6,19,19-d3) solution; 25-Hydroxyergocalciferol (6,19,19-d3); 25-Hydroxycalciferol (6,19,19-d3); 25-Hydroxyvitamin D2 (6,19,19-d3)

登记号

• CAS号: 1217467-39-4
• EC号: 200-578-6
• MDL号: MFCD11656527
• PubChem SID: 162236752
• PubChem CID: 71310751

理论计算性质

• Acid pKa: 18.384342
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.6573973
• LogD (pH = 7.4): 5.6573973
• Log P: 5.6573973
• 摩尔折射率: 130.6488 cm^3
• 极化性: 50.44043 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

• 闪点: 14 °C; 57.2 °F
• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 2810
• 德国WGK号: 1; 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: 11; 63-25
• 安全公开号: 36-45; 7-16
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225; H301-H361
• GHS警示性声明: P210; P281-P301 + P310
• RID/ADR: UN 2810 6.1/PG 3
• 保存温度: -20°C

产品相关信息

• 纯度: 97% (CP); 98% (CP)
• 浓度: 100 μg/mL in ethanol; 5 μg/mL in ethanol; 50 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 415.58 by atom % calculation
• Empirical Formula (Hill Notation): C28D3H41O2

详细说明

Sigma Aldrich - 705497

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.