sodium (1S,2R,5S,10S,11S,16R)-2,16-dimethyl-14-oxo(4,4,5,6,6,8-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase编号: 143443
• 分子式: C19H27NaO5S
• 平均质量: 390.46945
• 单一同位素质量: 390.14768925
• SMILES: C1=C2[C@](CC[C@@H](C2)OS(=O)(=O)[O-])([C@H]2C[C@H](C3[C@H]([C@@H]2C1)CCC3=O)C)C.[Na+]
• Canonical SMILES: C[C@@H]1C[C@H]2[C@H]([C@H]3C1C(=O)CC3)CC=C1[C@]2(C)CC[C@@H](C1)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H28O5S.Na/c1-11-9-16-14(15-5-6-17(20)18(11)15)4-3-12-10-13(24-25(21,22)23)7-8-19(12,16)2;/h3,11,13-16,18H,4-10H2,1-2H3,(H,21,22,23);/q;+1/p-1/t11-,13+,14+,15+,16+,18?,19+;/m1./s1
• InChIKey: LUVQMHUXPTVEGN-WZYWYVRUSA-M

名称和登记号

名称

• IUPAC标准名: sodium (1S,2R,5S,10S,11S,16R)-2,16-dimethyl-14-oxo(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• IUPAC传统名: sodium (1S,2R,5S,10S,11S,16R)-2,16-dimethyl-14-oxo(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• 别名: 脱氢表雄甾酮-2,2,3,4,4,6-D6 硫酸盐 钠盐; Dehydroepiandrosterone-2,2,3,4,4,6-d6 sulfate sodium salt

登记号

• CAS号: 1257525-73-7
• PubChem SID: 162237662
• PubChem CID: 71310957

理论计算性质

• Acid pKa: -1.4374896
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7713087
• LogD (pH = 7.4): 0.771297
• Log P: 3.1476955
• 摩尔折射率: 93.5766 cm^3
• 极化性: 37.88267 Å^3
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+6

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 85 atom % D (Min. 5D/molecule)
• 运输包装: dry ice
• Mol. Weight: mol wt 395.60 by atom % calculation
• Empirical Formula (Hill Notation): C19D6H21O5NaS

详细说明

Sigma Aldrich - 723266

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.