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

• ChemBase编号: 141704
• 分子式: C19H26O3
• 平均质量: 303.40059484
• 单一同位素质量: 303.19154953
• SMILES: C[C@]12CC[C@@H]3c4cc(c(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O)O[13CH3]
• Canonical SMILES: [13CH3]Oc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C
• InChI: InChI=1S/C19H26O3/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/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1/i2+1
• InChIKey: CQOQDQWUFQDJMK-YKNJAOHRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,10R,11S,14S,15S)-4-(^1^3C)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• IUPAC传统名: (1S,10R,11S,14S,15S)-4-(^1^3C)methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-triene-5,14-diol
• 别名: 1,3,5(10)-雌甾三烯-2,3,17-三醇 2-甲醚-13C,d3; 2,3,17β-三羟基-1,3,5(10)-雌甾三烯-2-甲醚-13C,d3; 2-羟雌甾二醇 2-甲醚-13C,d3; 3,17β-二羟基-2-甲氧基-13C,d3-1,3,5(10)-雌甾三烯; 2-甲氧基-13C,d3-雌二醇; 1,3,5(10)-Estratriene-2,3,17-triol 2-methyl-13C,d3-ether; 2,3,17β-Trihydroxy-1,3,5(10)-estratriene-2-methyl-13C,d3-ether; 2-Hydroxyestradiol 2-methyl-13C,d3-ether; 3,17β-Dihydroxy-2-methoxy-13C,d3-1,3,5(10)-estratriene; 2-Methoxy-13C,d3-estradiol

登记号

• CAS号: 1217470-09-1
• MDL号: MFCD11656125
• PubChem SID: 162235938
• PubChem CID: 71310684

理论计算性质

• Acid pKa: 10.290903
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.587823
• LogD (pH = 7.4): 3.5872755
• Log P: 3.58783
• 摩尔折射率: 86.3679 cm^3
• 极化性: 33.824192 Å^3
• 极化表面积: 49.69 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: 有毒(Toxic) (T)
• 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: 45-46-60-61-23/24/25-36/37/38-48
• 安全公开号: 53-22-26-36/37/39-45
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H301 + H311 + H331-H315-H319-H335-H350-H360
• GHS警示性声明: P201-P261-P280-P301 + P310-P305 + P351 + P338-P311
• 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 306.37 by atom % calculation
• Empirical Formula (Hill Notation): 13CC18D3H23O3

详细说明

Sigma Aldrich - 705829

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.