chempirical

Estramustine phosphate sodium

C23H30Cl2NNa2O6PCAS 52205-73-9564.35 g/mol

Open in Covalent MOL file
OONClClOPO−O−ONa+Na+
Alkyl halideCarbamatePhosphate

Properties

Molecular formula
C23H30Cl2NNa2O6P
Molar mass
564.35 g/mol
Exact mass
563.0983 Da
logP
4.54Crippen estimate
Polar surface area
96.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
7
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
52205-73-9
SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP([O-])([O-])=O.[Na+].[Na+]
InChIKey
IVXNINGCQWCJJG-VVSKJQCTSA-N
InChI
InChI=1S/C23H32Cl2NO6P.2Na/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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[N,N-bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), sodium salt (1:2)
  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[bis(2-chloroethyl)carbamate] 17-(dihydrogen phosphate), disodium salt
  • Estracyt
  • Estramustine phosphate disodium
  • Emcyt
  • Estramustine phosphate disodium salt
  • Ro 21-8837/001

Work with Estramustine phosphate sodium

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Estramustine2998-57-469 % similar Dimenformon dipropionate113-38-253 % similar Estradiol benzoate50-50-045 % similar Promestriene39219-28-844 % similar Estra-1,3,5(10)-triene-3,17β-diol 17-acetate1743-60-844 % similar Conjugated estrogens12126-59-942 % similar Estradiol cypionate313-06-441 % similar Estradiol valerate979-32-841 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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