(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]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase编号: 144262
• 分子式: C28H44O2
• 平均质量: 412.64776
• 单一同位素质量: 412.33413065
• SMILES: C[C@H](C=C[C@H](C)C(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCC/C/2=C\C=C\1/C[C@H](CCC1=C)O)C
• 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/t20-,21+,24+,25-,26+,28-/m1/s1
• InChIKey: KJKIIUAXZGLUND-ULHIVVETSA-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]ethylidene}-4-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]ethylidene}-4-methylidenecyclohexan-1-ol
• 别名: 25-Hydroxyergocalciferol solution; 25-Hydroxycalciferol solution; 25-Hydroxyvitamin D2 solution; 25-Hydroxyergocalciferol; 25-Hydroxycalciferol; 25-Hydroxyvitamin D2

登记号

• CAS号: 21343-40-8
• EC号: 200-578-6
• MDL号: MFCD02683431
• Beilstein号: 4716773
• PubChem SID: 24850809; 162238478
• PubChem CID: 71311065

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

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 剧毒(Highly toxic) (T+)
• 德国WGK号: 1; 3
• 危险公开号: 11; 24/25-26-48/25
• 安全公开号: 28-36/37-45; 7-16
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225; H300 +H310 + H330-H372
• GHS警示性声明: P210; P260-P264-P280-P284-P301 + P310-P302 + P350
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• 保存温度: -20°C; -70°C

产品相关信息

• 纯度: ≥98.0% (HPLC); 98% (CP)
• 浓度: 100 μg/mL in ethanol; 5 μg/mL in ethanol; 50 μg/mL in ethanol
• 有效期: 3 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date); 6 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• 产品质量级别: PREMIUM
• Empirical Formula (Hill Notation): C28H44O2

详细说明

Sigma Aldrich - 17937

Biochem/physiol Actions
Ergocalciferol (vitamin D2) is activated in vivo by hydroxylation to 25-hydroxyergocalciferol and 1α,25-dihydroxycalciferol. Activated Vitamin D2 molecules may be used in a wide range of studies to assess their effects on functions such as immune function and calcium homeostasis.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 17937.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.