7FR

(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol

Created:2016-10-18
Last modified:  2017-01-18

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count4
Bond Count66
Aromatic Bond Count12
2D diagram of 7FR

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Chemical Component Summary

Name(9beta,13alpha,17Z)-17-{[4-(propan-2-yl)phenyl]imino}estra-1,3,5(10)-trien-3-ol
Systematic Name (OpenEye OEToolkits)(8~{R},9~{S},13~{S},14~{S},17~{Z})-13-methyl-17-(4-propan-2-ylphenyl)imino-7,8,9,11,12,14,15,16-octahydro-6~{H}-cyclopenta[a]phenanthren-3-ol
FormulaC27 H33 N O
Molecular Weight387.557
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c1cc3c(cc1O)CCC4C2CCC(\C2(C)CCC34)=N\c5ccc(cc5)C(C)C
SMILESCACTVS3.385CC(C)c1ccc(cc1)N=C2CC[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]23C
SMILESOpenEye OEToolkits2.0.6CC(C)c1ccc(cc1)N=C2CCC3C2(CCC4C3CCc5c4ccc(c5)O)C
Canonical SMILESCACTVS3.385 CC(C)c1ccc(cc1)N=C2CC[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]23C
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)c1ccc(cc1)/N=C\2/CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCc5c4ccc(c5)O)C
InChIInChI1.03 InChI=1S/C27H33NO/c1-17(2)18-4-7-20(8-5-18)28-26-13-12-25-24-10-6-19-16-21(29)9-11-22(19)23(24)14-15-27(25,26)3/h4-5,7-9,11,16-17,23-25,29H,6,10,12-15H2,1-3H3/b28-26-/t23-,24-,25+,27+/m1/s1
InChIKeyInChI1.03 CTWOLQRQVWTFGD-WTQQAOPHSA-N