disodium (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate hydrate hydrogen phosphate

• ChemBase编号: 154444
• 分子式: C23H34Cl2NNa2O8P
• 平均质量: 600.377261
• 单一同位素质量: 599.11944761
• SMILES: C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)OC(=O)N(CCCl)CCCl.O.OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: [O-]P(=O)(O)[O-].ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)CCCl.O.[Na+].[Na+]
• InChI: InChI=1S/C23H31Cl2NO3.2Na.H3O4P.H2O/c1-23-9-8-18-17-5-3-16(29-22(28)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)27;;;1-5(2,3)4;/h3,5,14,18-21,27H,2,4,6-13H2,1H3;;;(H3,1,2,3,4);1H2/q;2*+1;;/p-2/t18-,19-,20+,21+,23+;;;;/m1..../s1
• InChIKey: GLYHYZRQKSFHAU-PPFMMEELSA-L

名称和登记号

名称

• IUPAC标准名: disodium (1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-5-yl N,N-bis(2-chloroethyl)carbamate hydrate hydrogen phosphate
• IUPAC传统名: disodium estramustine hydrate hydrogen phosphate
• 别名: Estra-1,3,5(10)triene-3,17β-diol 3-[N,N-bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate) sodium salt; Estradiol 3-bis(2-chloroethyl)carbamate 17-(dihydrogen phosphate) sodium salt; Estramustine sodium phosphate

登记号

• CAS号: 52205-73-9
• EC号: 257-735-7
• PubChem SID: 162248583
• PubChem CID: 71311863

理论计算性质

• Acid pKa: 19.377693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.099114
• LogD (pH = 7.4): 5.099114
• Log P: 5.099114
• 摩尔折射率: 116.2129 cm^3
• 极化性: 45.46336 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: H2O: soluble50 mg/mL

安全信息

• RTECS编号: KG7350000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 37
• 安全公开号: 26
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: room temp

产品相关信息

• Empirical Formula (Hill Notation): C23H30Cl2NNa2O6P

详细说明

Sigma Aldrich - E0407

Biochem/physiol Actions
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