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雌莫司汀磷酸 | 4891-15-0

雌莫司汀磷酸结构式图片|4891-15-0结构式图片
雌莫司汀磷酸
Estramustinephosphate
4891-15-0
C23H32NO6PCl2
520.38308
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:雌莫司汀磷酸结构式
259329
简介
Estramustine phosphate,一种雌二醇类似物,是一种具有口服活性的抗微管化疗剂。Estramustine phosphate 通过与微管相关蛋白 (MAP) 和/或微管蛋白 (tubulin) 结合而使微管解聚。Estramustine phosphate 可干扰有丝分裂,引发细胞死亡,以及诱导细胞凋亡 (apoptosis),可用于前列腺癌等癌症相关的研究。
名称和标识符
MDL MFCD00869450
InChIKey ADFOJJHRTBFFOF-RBRWEJTLSA-N
Inchi InChI=1S/C23H32Cl2NO6P/c1-23-9-8-18-17-5-3-16(31-22(27)26(12-10-24)13-11-25)14-15(17)2-4-19(18)20(23)6-7-21(23)32-33(28,29)30/h3,5,14,18-21H,2,4,6-13H2,1H3,(H2,28,29,30)/t18-,19-,20+,21+,23+/m1/s1
SMILES ClCCN(C(OC1C=CC2[C@H]3CC[C@@]4([C@H](CC[C@H]4[C@@H]3CCC=2C=1)OP(=O)(O)O)C)=O)CCCl
别名信息
- 中文别名 -
  • 雌莫司汀磷酸
  • 雌莫司汀
  • 雌莫司汀磷酸盐
- 英文别名 -
  • Estramustine phosphate
  • Estradiol 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate
  • (17beta)-Estra-1,3,5(10)-triene-3,17-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
  • [(8R,9S,13S,14S,17S)-13-methyl-17-phosphonooxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
  • A)-17-(phosphonooxy)estra-1,3,5(10)-trien-3-yl bis(2-chloroethyl)carbamate
  • Emcyt (free acid)
  • estra-1,3,5(10)-triene-3,17β-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
  • Estradiol,3-(bis(2-chloroethyl)carbamate) dihydrogen phosphate
  • Leo 299
  • LS 299
  • DTXCID4028593
  • Estra-1,5(10)-triene-3,17-diol (17.beta.)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
  • NCGC00184995-01
  • BDBM50333645
  • Estra-1,3,5(10)-triene-3,17beta-diol 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate)
  • EINECS 225-512-3
  • Estracyt
  • Estra-1,3,5(10)-triene-3,17beta-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
  • AC-1305
  • CAS-4891-15-0
  • DTXSID7048667
  • LS-299
  • AKOS025401368
  • Estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-(bis(2-chloroethyl)carbamate) 17-(dihydrogen phosphate)
  • EN300-19768168
  • HY-13627A
  • CS-0133861
  • CHEBI:68643
  • Tox21_113033
  • DB14674
  • ESTRAMUSTINE 17-(DIHYDROGEN PHOSPHATE) [MI]
  • NCGC00484900-01
  • SCHEMBL234749
  • MUZ9585Y7B
  • 4891-15-0
  • estramustine-phosphate
  • estra-1,3,5(10)-triene-3,17
  • NSC-89199
  • estra-1,3,5(10)-triene-3,17beta-diol3-[bis(2-chloroethyl)carbamate]17-(dihydrogenphosphate)
  • ESTRAMUSTINE PHOSPHATE
  • (8R,9S,13S,14S,17S)-13-Methyl-17-(phosphonooxy)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-yl bis(2-chloroethyl)carbamate
  • ESTRAMUSTINE PHOSPHATE [WHO-DD]
  • Estramustine 17-(dihydrogen phosphate)
  • BRN 1898199
  • UNII-MUZ9585Y7B
  • NSC89199
  • {[(1S,3aS,3bR,9bS,11aS)-7-{[bis(2-chloroethyl)carbamoyl]oxy}-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]oxy}phosphonic acid
  • ADFOJJHRTBFFOF-RBRWEJTLSA-N
  • CHEMBL1756
  • AB01273936-01
  • (17beta)-17-(phosphonooxy)estra-1(10),2,4-trien-3-yl bis(2-chloroethyl)carbamate
  • NSC 89199
  • Q27137070
  • A-diol 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate)
  • Estradiol, 3-(bis(2-chloroethyl)carbamate) dihydrogen phosphate
  • Estradiol, 3-[bis(2-chloroethyl)carbamate] dihydrogen phosphate
物化性质
实验特性
LogP 5.29900
PSA 106.11000
折射率 1.594
沸点 661.2°Cat760mmHg
闪点 353.7°C
密度 1.4
计算特性
精确分子量 519.13400
氢键供体数量 2
氢键受体数量 6
可旋转化学键数量 8
同位素质量 519.134
重原子数量 33
复杂度 747
同位素原子数量 0
确定原子立构中心数量 5
不确定原子立构中心数量 0
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP)
互变异构体数量
表面电荷 0
拓扑分子极性表面积 96.3A^2
国际标准相关数据
EINECS 225-512-3
相关文献
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专业数据库参考
PubChemId 259329
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