(1S,10R,11S,15S)-5-hydroxy-4-(13C)methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-one

• ChemBase编号: 141702
• 分子式: C19H24O3
• 平均质量: 301.38471484
• 单一同位素质量: 301.17589947
• SMILES: C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CCC2=O)O)O[13CH3]
• Canonical SMILES: [13CH3]Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C
• InChI: InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1/i2+1
• InChIKey: WHEUWNKSCXYKBU-IQEHBMMRSA-N

名称和登记号

名称

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

登记号

• CAS号: 1217460-84-8
• MDL号: MFCD11656121
• PubChem SID: 162235936
• PubChem CID: 71310682

理论计算性质

• Acid pKa: 10.2908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.151351
• LogD (pH = 7.4): 4.150803
• Log P: 4.1513577
• 摩尔折射率: 85.5456 cm^3
• 极化性: 33.277668 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: 环境危害性(Nature polluting) (N); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 40-50/53
• 安全公开号: 22-36-60-61
• GHS危险品标识: GHS08; GHS09
• GHS警示词: Warning
• GHS危险声明: H351-H400
• GHS警示性声明: P273-P281
• RID/ADR: UN 3077 9/PG 3
• 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 - 705705

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.