OSO

stemmadenine acetate

Created:2022-09-19
Last modified:  2022-10-19

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Chemical Details

Formal Charge1
Atom Count58
Chiral Atom Count3
Bond Count61
Aromatic Bond Count10
2D diagram of OSO

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Chemical Component Summary

Namestemmadenine acetate
Synonymsmethyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
Systematic Name (OpenEye OEToolkits)methyl (1~{S},2~{S},14~{S})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5,7,9-tetraene-2-carboxylate
FormulaC23 H29 N2 O4
Molecular Weight397.487
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COC(=O)[C]1(COC(C)=O)[CH]2CC[NH+](CCc3c1[nH]c4ccccc34)CC2=CC
SMILESOpenEye OEToolkits3.1.0.0CC=C1C[NH+]2CCc3c4ccccc4[nH]c3C(C1CC2)(COC(=O)C)C(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)[C@@]1(COC(C)=O)[C@H]2CC[N@@H+](CCc3c1[nH]c4ccccc34)C\C2=C\C
Canonical SMILESOpenEye OEToolkits3.1.0.0 CC=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@]([C@H]1CC2)(COC(=O)C)C(=O)OC
InChIInChI1.06 InChI=1S/C23H28N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h4-8,19,24H,9-14H2,1-3H3/p+1/b16-4-/t19-,23-/m0/s1
InChIKeyInChI1.06 ZNCUMLJVNWXVLT-ISNKGDJGSA-O

Related Resource References

Resource NameReference
PubChem 135397928
ChEBI CHEBI:142673