VZ4

(9beta)-2-ethyl-17-oxoestra-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 Count53
Chiral Atom Count4
Bond Count56
Aromatic Bond Count6
2D diagram of VZ4

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Chemical Component Summary

Name(9beta)-2-ethyl-17-oxoestra-1(10),2,4-trien-3-yl sulfamate
Systematic Name (OpenEye OEToolkits)[(8R,9S,13S,14S)-2-ethyl-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
FormulaC20 H27 N O4 S
Molecular Weight377.498
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Oc1cc3c(cc1CC)C2CCC4(C(=O)CCC4C2CC3)C)N
SMILESCACTVS3.370CCc1cc2[CH]3CC[C]4(C)[CH](CCC4=O)[CH]3CCc2cc1O[S](N)(=O)=O
SMILESOpenEye OEToolkits1.7.0CCc1cc2c(cc1OS(=O)(=O)N)CCC3C2CCC4(C3CCC4=O)C
Canonical SMILESCACTVS3.370 CCc1cc2[C@H]3CC[C@@]4(C)[C@@H](CCC4=O)[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]3CCC4=O)C
InChIInChI1.03 InChI=1S/C20H27NO4S/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/h10-11,14-15,17H,3-9H2,1-2H3,(H2,21,23,24)/t14-,15+,17-,20-/m0/s1
InChIKeyInChI1.03 GTMOGHHWTKSVCD-MQJTVSLUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL190451
PubChem 11164808
ChEMBL CHEMBL190451