VZ5

(14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate

Created:2010-09-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count5
Bond Count58
Aromatic Bond Count6
2D diagram of VZ5

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Chemical Component Summary

Name(14beta,17alpha)-2-ethyl-17-hydroxyestra-1(10),2,4-trien-3-yl sulfamate
Systematic Name (OpenEye OEToolkits)[(8R,9S,13S,14S,17S)-2-ethyl-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
FormulaC20 H29 N O4 S
Molecular Weight379.514
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Oc1cc4c(cc1CC)C3CCC2(C(CCC2O)C3CC4)C)N
SMILESCACTVS3.370CCc1cc2[CH]3CC[C]4(C)[CH](O)CC[CH]4[CH]3CCc2cc1O[S](N)(=O)=O
SMILESOpenEye OEToolkits1.7.0CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4O)C
Canonical SMILESCACTVS3.370 CCc1cc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2cc1O[S](N)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 CCc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C
InChIInChI1.03 InChI=1S/C20H29NO4S/c1-3-12-10-16-13(11-18(12)25-26(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)22/h10-11,14-15,17,19,22H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,19-,20-/m0/s1
InChIKeyInChI1.03 POSDSPVRJAJSEI-SSGANFLRSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL366014
PubChem 11211176
ChEMBL CHEMBL366014