(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,5,6,6,8-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase编号: 142391
• 分子式: C19H28O2
• 平均质量: 288.42442
• 单一同位素质量: 288.20893014
• SMILES: C1=C2[C@](CC[C@@H](C2)O)([C@H]2CC[C@]3([C@H]([C@@H]2C1)CCC3=O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
• InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC传统名: (1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• 别名: 3β-羟基-5-雄甾烯-17-酮-d6; 5-雄甾烯-3β-醇-17-酮-d6; 普拉睾酮-d6; 脱氢异雄酮-d6; 脱氢表雄甾酮-2,2,3,4,4,6-d6; DHEA-d6; 3β-Hydroxy-5-androsten-17-one-d6; 5-Androsten-3β-ol-17-one-d6; Dehydroisoandrosterone-d6; Prasterone-d6; Dehydroepiandrosterone-2,2,3,4,4,6-d6

登记号

• CAS号: 1261254-39-0
• MDL号: MFCD15146313
• PubChem SID: 162236621
• PubChem CID: 71310727

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.361705
• LogD (pH = 7.4): 3.361705
• Log P: 3.361705
• 摩尔折射率: 84.6589 cm^3
• 极化性: 33.260063 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 149-151 °C
• 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
• 毒品管制信息: Home Office Schedule 4.2regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 85 atom % D (Minimum 5D/molecule)
• Mol. Weight: mol wt 293.36 by atom % calculation
• Empirical Formula (Hill Notation): C19D6H22O2

详细说明

Sigma Aldrich - 709549

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.