chempirical

Estramustine

C23H31Cl2NO3CAS 2998-57-4440.41 g/mol

Open in Covalent MOL file
OONClClHO
AlcoholAlkyl halideCarbamate

Properties

Molecular formula
C23H31Cl2NO3
Molar mass
440.41 g/mol
Exact mass
439.1681 Da
Melting point
104.5 °C
logP
5.18Crippen estimate
Polar surface area
49.8 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
5
Stereocentres
S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
2998-57-4
SMILES
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
InChIKey
FRPJXPJMRWBBIH-RBRWEJTLSA-N
InChI
InChI=1S/C23H31Cl2NO3/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/h3,5,14,18-21,27H,2,4,6-13H2,1H3/t18-,19-,20+,21+,23+/m1/s1

Weigh it out

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

Names and synonyms

10 names
  • Estra-1,3,5(10)-triene-3,17-diol (17β)-, 3-[bis(2-chloroethyl)carbamate]
  • Estradiol, 3-[bis(2-chloroethyl)carbamate]
  • Carbamic acid, bis(2-chloroethyl)-, 17β-hydroxyestra-1,3,5(10)-trien-3-yl ester
  • Leo 275
  • 17β-Estradiol 3-[bis(2-chloroethyl)carbamate]
  • Estradiol 3-[N,N-bis(2-chloroethyl)carbamate]
  • Estracty
  • Ro 22-2296/000
  • NSC 89201
  • β-Estradiol 3-[N,N-bis(2-chloroethyl)carbamate]

Work with Estramustine

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

Estramustine phosphate sodium52205-73-969 % similar Estradiol benzoate50-50-066 % similar Estradiol50-28-256 % similar 17α-Estradiol57-91-056 % similar Estradiol hemihydrate35380-71-354 % similar Dimenformon dipropionate113-38-252 % similar 2-Methoxyestradiol362-07-249 % similar Estra-1,3,5(10)-triene-3,17β-diol 17-acetate1743-60-845 % similar

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

Elsewhere

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