EM9

N-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide

Created: 2018-06-21
Last modified:  2018-09-12

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Chemical Details

Formal Charge0
Atom Count93
Chiral Atom Count7
Bond Count96
Aromatic Bond Count6
2D diagram of EM9
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Chemical Component Summary

NameN-butyl-11-[(7alpha,9beta,13alpha,14beta,16alpha,17alpha)-16-chloro-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide
Systematic Name (OpenEye OEToolkits)~{N}-butyl-11-[(7~{R},8~{R},9~{S},13~{S},14~{S},16~{R},17~{R})-16-chloranyl-13-methyl-3,17-bis(oxidanyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-~{N}-methyl-undecanamide
FormulaC34 H54 Cl N O3
Molecular Weight560.25
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(CCCCCCCCCC(N(CCCC)C)=O)C1C3C(c2c(C1)cc(cc2)O)CCC4(C(O)C(Cl)CC34)C
SMILESCACTVS3.385CCCCN(C)C(=O)CCCCCCCCCC[CH]1Cc2cc(O)ccc2[CH]3CC[C]4(C)[CH](O)[CH](Cl)C[CH]4[CH]13
SMILESOpenEye OEToolkits2.0.6CCCCN(C)C(=O)CCCCCCCCCCC1Cc2cc(ccc2C3C1C4CC(C(C4(CC3)C)O)Cl)O
Canonical SMILESCACTVS3.385 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]3CC[C@]4(C)[C@@H](O)[C@H](Cl)C[C@H]4[C@H]13
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(ccc2[C@@H]3[C@@H]1[C@@H]4C[C@H]([C@@H]([C@]4(CC3)C)O)Cl)O
InChIInChI1.03 InChI=1S/C34H54ClNO3/c1-4-5-20-36(3)31(38)15-13-11-9-7-6-8-10-12-14-24-21-25-22-26(37)16-17-27(25)28-18-19-34(2)29(32(24)28)23-30(35)33(34)39/h16-17,22,24,28-30,32-33,37,39H,4-15,18-21,23H2,1-3H3/t24-,28-,29+,30-,32-,33+,34+/m1/s1
InChIKeyInChI1.03 FQJIZXBCOKNLMR-FTAPQOLWSA-N

Related Resource References

Resource NameReference
PubChem 131427
ChEMBL CHEMBL272049