99N

[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate

Created: 2017-05-02
Last modified:  2017-06-21

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Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count8
Bond Count108
Aromatic Bond Count6
2D diagram of 99N
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Chemical Component Summary

Name[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Systematic Name (OpenEye OEToolkits)[(3~{S},8~{S},9~{S},10~{R},13~{R},14~{S},17~{R})-10,13-dimethyl-17-[(2~{R})-5-[[4-(2-morpholin-4-ylethoxy)phenyl]methylamino]-5-oxidanylidene-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
FormulaC37 H56 N2 O7 S
Molecular Weight672.915
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[CH]3CC[CH]4[CH]5CC=C6C[CH](CC[C]6(C)[CH]5CC[C]34C)O[S](O)(=O)=O
SMILESOpenEye OEToolkits2.0.6CC(CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)C3CCC4C3(CCC5C4CC=C6C5(CCC(C6)OS(=O)(=O)O)C)C
Canonical SMILESCACTVS3.385 C[C@H](CCC(=O)NCc1ccc(OCCN2CCOCC2)cc1)[C@H]3CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@]6(C)[C@H]5CC[C@]34C)O[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.6 C[C@H](CCC(=O)NCc1ccc(cc1)OCCN2CCOCC2)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)OS(=O)(=O)O)C)C
InChIInChI1.03 InChI=1S/C37H56N2O7S/c1-26(4-13-35(40)38-25-27-5-8-29(9-6-27)45-23-20-39-18-21-44-22-19-39)32-11-12-33-31-10-7-28-24-30(46-47(41,42)43)14-16-36(28,2)34(31)15-17-37(32,33)3/h5-9,26,30-34H,4,10-25H2,1-3H3,(H,38,40)(H,41,42,43)/t26-,30+,31+,32-,33+,34+,36+,37-/m1/s1
InChIKeyInChI1.03 YYAVRELUMNJNKQ-RMCWQMHZSA-N

Related Resource References

Resource NameReference
PubChem 129009693