(1S,2S,10R,11S,14R,15S)-14-acetyl-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: 143539
• 分子式: C21H30O3
• 平均质量: 333.43906451
• 单一同位素质量: 333.22955933
• SMILES: CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCC2=[13CH][13C](=O)[13CH2]C[C@]12C)C)O
• 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@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1/i6+1,12+1,15+1
• InChIKey: DBPWSSGDRRHUNT-GGSYSODVSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,10R,11S,14R,15S)-14-acetyl-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,14R,15S)-14-acetyl-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: 17α-Hydroxy-4-pregnene-3,20-dione-2,3,4-13C3; 4-Pregnen-17α-ol-3,20-dione-2,3,4-13C3; 17α-Hydroxyprogesterone-2,3,4-13C3

登记号

• MDL号: MFCD18632572
• PubChem SID: 162237757
• PubChem CID: 71310977

理论计算性质

• Acid pKa: 12.699646
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4011793
• LogD (pH = 7.4): 3.4011772
• Log P: 3.4011793
• 摩尔折射率: 94.1053 cm^3
• 极化性: 37.013763 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+3

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 61
• 安全公开号: 53-22-36/37/39-45
• GHS危险品标识: GHS08
• GHS警示词: Danger
• GHS危险声明: H360
• GHS警示性声明: P201-P308 + P313
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % 13C
• Mol. Weight: mol wt 333.38 by atom % calculation
• Empirical Formula (Hill Notation): 13C3C18H30O3

详细说明

Sigma Aldrich - 738093

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.