A1L6M

3-[5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[4-(hydroxymethyl)-3-(3-hydroxy-3-oxopropyl)-5-[(~{Z})-[3-methyl-5-oxidanylidene-4-[(1~{S},4~{E},8~{Z})-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]pyrrol-2-ylidene]methyl]pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid

Created:2024-12-04
Last modified:  2025-04-23

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Chemical Details

Formal Charge0
Atom Count122
Chiral Atom Count1
Bond Count125
Aromatic Bond Count5
2D diagram of A1L6M
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Chemical Component Summary

Name3-[5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[4-(hydroxymethyl)-3-(3-hydroxy-3-oxopropyl)-5-[(~{Z})-[3-methyl-5-oxidanylidene-4-[(1~{S},4~{E},8~{Z})-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]pyrrol-2-ylidene]methyl]pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
Systematic Name (OpenEye OEToolkits)3-[5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[4-(hydroxymethyl)-3-(3-hydroxy-3-oxopropyl)-5-[(~{Z})-[3-methyl-5-oxidanylidene-4-[(1~{S},4~{E},8~{Z})-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]pyrrol-2-ylidene]methyl]pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
FormulaC48 H62 N4 O8
Molecular Weight823.028
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCC1=C(C)C(=O)NC1=Cc2[nH]c(C=C3N=C(C=C4NC(=O)C(=C4C)[CH](O)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=C3CCC(O)=O)CO)c(CCC(O)=O)c2C
SMILESOpenEye OEToolkits2.0.7CCC1=C(C(=O)NC1=Cc2c(c(c([nH]2)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)CO)CCC(=O)O)CCC(=O)O)C)C
Canonical SMILESCACTVS3.385 CCC/1=C(C)C(=O)NC/1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)[C@@H](O)CC\C=C(/C)CC/C=C(/C)CCC=C(C)C)C(=C3CCC(O)=O)CO)c(CCC(O)=O)c2C
Canonical SMILESOpenEye OEToolkits2.0.7 CCC\1=C(C(=O)N/C1=C\c2c(c(c([nH]2)/C=C\3/C(=C(C(=N3)/C=C\4/C(=C(C(=O)N4)[C@H](CC/C=C(\C)/CC/C=C(/C)\CCC=C(C)C)O)C)CO)CCC(=O)O)CCC(=O)O)C)C
InChIInChI1.06 InChI=1S/C48H62N4O8/c1-9-33-31(7)47(59)52-39(33)23-37-30(6)34(19-21-44(55)56)40(49-37)25-41-35(20-22-45(57)58)36(26-53)42(50-41)24-38-32(8)46(48(60)51-38)43(54)18-12-17-29(5)16-11-15-28(4)14-10-13-27(2)3/h13,15,17,23-25,43,49,53-54H,9-12,14,16,18-22,26H2,1-8H3,(H,51,60)(H,52,59)(H,55,56)(H,57,58)/b28-15-,29-17+,38-24-,39-23-,41-25-/t43-/m0/s1
InChIKeyInChI1.06 XIZXJTXQUCTMIQ-OYUVAKGFSA-N