(1S,10R,11S,15S)-5-hydroxy-6-(13C,2H3)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one

• ChemBase编号: 141703
• 分子式: C19H24O3
• 平均质量: 301.38471484
• 单一同位素质量: 301.17589947
• SMILES: [13CH3]Oc1c(ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)O
• Canonical SMILES: [13CH3]Oc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C19H24O3/c1-19-10-9-12-11-5-7-16(20)18(22-2)14(11)4-3-13(12)15(19)6-8-17(19)21/h5,7,12-13,15,20H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,19+/m1/s1/i2+1
• InChIKey: PUEXVLNGOBYUEW-YHHSDQKHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,15S)-5-hydroxy-6-(^1^3C,^2H₃)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one; (1S,10R,11S,15S)-5-hydroxy-6-(^1^3C,^2H₃)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• IUPAC传统名: (1S,10R,11S,15S)-5-hydroxy-6-(^1^3C,^2H₃)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-one; (1S,10R,11S,15S)-5-hydroxy-6-(^1^3C,^2H₃)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-one
• 别名: 3,4-二羟基雌甾-1,3,5(10)-三烯-17-酮 4-甲醚-13C,d3; 3-羟基-4-甲氧基-13C,d3-1,3,5(10)-雌甾三烯-17-酮; 4-羟雌甾酮 4-甲醚-13C,d3; 4-甲氧基-13C,d3-雌酚酮; 3,4-Dihydroxy-1,3,5(10)-estratrien-17-one 4-methyl-13C,d3 ether; 3-Hydroxy-4-methoxy-13C,d3-1,3,5(10)-estratrien-17-one; 4-Hydroxyestrone 4-methyl-13C,d3 ether; 4-Methoxy-13C,d3-estrone; 3-Hydroxy-4-methoxyestra-1,3,5(10)-trien-17-one-13C,d3; 4-Methoxy Estrone-13C,d3

登记号

• CAS号: 1217437-34-7
• MDL号: MFCD11656120
• PubChem SID: 162235937
• PubChem CID: 71310683

理论计算性质

• Acid pKa: 10.337582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1513515
• LogD (pH = 7.4): 4.15086
• Log P: 4.1513577
• 摩尔折射率: 85.5456 cm^3
• 极化性: 33.280094 Å^3
• 极化表面积: 46.53 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+4

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: -20°C

产品相关信息

• 纯度: 98% (CP)
• 同位素纯度: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 304.36 by atom % calculation
• Empirical Formula (Hill Notation): 13CC18D3H21O3

详细说明

Sigma Aldrich - 705691

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.

Toronto Research Chemicals - M226137

Labelled 4-Methoxyestrone (M226135). An endogenous estrogen metabolite, risk-factor for development of breast cancer.

参考文献

• Beral, V., et al.: Lancet, 362, 419 (2003)
• Nelson, R., et al.: Clin. Chem., 50, 373 (2003)
• Malekinejad, H., et al.: J. Agric. Food Chem., 54, 9785 (2003)