7Q2

(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione

Created: 2022-02-24
Last modified:  2022-04-27

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count6
Bond Count61
Aromatic Bond Count0
2D diagram of 7Q2
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Chemical Component Summary

Name(3E,5S,8R,9S,10R,13S,14S)-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
SynonymsIstaroxime
Systematic Name (OpenEye OEToolkits)(3~{E},5~{S},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
FormulaC21 H32 N2 O3
Molecular Weight360.49
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[C]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[CH]3CCC4=O)=NOCCN
SMILESOpenEye OEToolkits2.0.7CC12CCC(=NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C
Canonical SMILESCACTVS3.385 C[C@]12CCC(\C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O)=N/OCCN
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@]12CC/C(=N\OCCN)/C[C@@H]1C(=O)C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChIInChI1.03 InChI=1S/C21H32N2O3/c1-20-7-5-13(23-26-10-9-22)11-17(20)18(24)12-14-15-3-4-19(25)21(15,2)8-6-16(14)20/h14-17H,3-12,22H2,1-2H3/b23-13+/t14-,15-,16-,17+,20+,21-/m0/s1
InChIKeyInChI1.03 MPYLDWFDPHRTEG-PAAYLBSLSA-N

Related Resource References

Resource NameReference
PubChem 9841834
ChEMBL CHEMBL469045