(1S,2S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(4,5,6-13C3)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 143106
• 分子式: C19H28O2
• 平均质量: 291.40238451
• 单一同位素质量: 291.21899465
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC1=[13CH][13C](=O)[13CH2]C[C@]31C
• Canonical SMILES: O=[13C]1[13CH2]C[C@]2(C(=[13CH]1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)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/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1/i7+1,11+1,13+1
• InChIKey: MUMGGOZAMZWBJJ-KRMLYXHASA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2S,10R,11S,14S,15S)-14-hydroxy-2,15-dimethyl(4,5,6-^1^3C₃)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• 别名: Testosterone-2,3,4-13C3 solution

登记号

• EC号: 203-794-9
• MDL号: MFCD11656673
• PubChem SID: 162237328
• PubChem CID: 12304601

理论计算性质

• Acid pKa: 19.08686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3654232
• LogD (pH = 7.4): 3.3654232
• Log P: 3.3654232
• 摩尔折射率: 84.4298 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

• 闪点: 41 °F; 5 °C
• 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: 2252
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 60-61-11-19-20
• 安全公开号: 53-45
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H332-H360FD
• GHS警示性声明: P201-P210-P308 + P313
• RID/ADR: UN 2252 3/PG 2
• 欧盟补充危害声明: May form explosive peroxides.
• 毒品管制信息: regulated under CDSA - not available from Sigma-Aldrich Canada
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 浓度: 0.1 mg/mL in 1,2-dimethoxyethane
• 同位素纯度: 99 atom % 13C
• 有效期: 6 mo. at -20 °C (Please inquire with isosales@sial.com for a batch specific expiration date.)
• Mol. Weight: mol wt 291.37 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C16H28O2

详细说明

Sigma Aldrich - 730610

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.