ORZ

precondylocarpine acetate

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

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Chemical Details

Formal Charge1
Atom Count56
Chiral Atom Count3
Bond Count59
Aromatic Bond Count10
2D diagram of ORZ

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Chemical Component Summary

Nameprecondylocarpine acetate
Synonymsmethyl (1~{S},2~{S},16~{E})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5(10),6,8,14-pentaene-2-carboxylate
Systematic Name (OpenEye OEToolkits)methyl (1~{S},2~{S},16~{E})-2-(acetyloxymethyl)-16-ethylidene-4-aza-14-azoniatetracyclo[12.2.2.0^{3,11}.0^{5,10}]octadeca-3(11),5(10),6,8,14-pentaene-2-carboxylate
FormulaC23 H27 N2 O4
Molecular Weight395.471
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385COC(=O)[C]1(COC(C)=O)[CH]2CC[N+](=CC2=CC)CCc3c1[nH]c4ccccc34
SMILESOpenEye OEToolkits3.1.0.0CC=C1C=[N+]2CCc3c4ccccc4[nH]c3C(C1CC2)(COC(=O)C)C(=O)OC
Canonical SMILESCACTVS3.385 COC(=O)[C@@]1(COC(C)=O)[C@H]\2CC[N@+](=CC\2=C/C)CCc3c1[nH]c4ccccc34
Canonical SMILESOpenEye OEToolkits3.1.0.0 C/C=C\1/C=[N+]2CCc3c4ccccc4[nH]c3[C@@]([C@H]1CC2)(COC(=O)C)C(=O)OC
InChIInChI1.06 InChI=1S/C23H27N2O4/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/h4-8,13,19,24H,9-12,14H2,1-3H3/q+1/b16-4-/t19-,23-/m0/s1
InChIKeyInChI1.06 YCGQEMDBJBQBSW-ISNKGDJGSA-N

Related Resource References

Resource NameReference
PubChem 135398008
ChEBI CHEBI:142769