[(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid potassium

• ChemBase编号: 133556
• 分子式: C18H24KO8S2
• 平均质量: 471.60666
• 单一同位素质量: 471.05496641
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(=O)(=O)O)OS(=O)(=O)O.[K]
• Canonical SMILES: OS(=O)(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)O)C.[K]
• InChI: InChI=1S/C18H24O8S2.K/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24;/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24);/t14-,15-,16+,17+,18+;/m1./s1
• InChIKey: CRAJNJFKHRQXBQ-CMZLOHJFSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid potassium
• IUPAC传统名: [(1S,10R,11S,14S,15S)-15-methyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl]oxidanesulfonic acid potassium
• 别名: 1,3,5(10)-Estratriene 3,17β-disulfate; 3,17β-Dihydroxy-1,3,5(10)-estratriene disulfate; β-Estradiol 3,17-disulfate dipotassium salt

登记号

• CAS号: 17046-60-5
• MDL号: MFCD00058502
• PubChem SID: 24894425; 162227833
• PubChem CID: 16219305

理论计算性质

• Acid pKa: -1.923712
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4276047
• LogD (pH = 7.4): -1.4276236
• Log P: 3.3251739
• 摩尔折射率: 99.8883 cm^3
• 极化性: 40.880733 Å^3
• 极化表面积: 127.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95%

详细说明

Sigma Aldrich - E1636

Biochem/physiol Actions
Among other effects, this conjugated estrogen selectively inhibits glutathione S-transferases.1