2GO
Summary
| Name: | [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc |
| Formula: | C55 H70 N4 O6 Zn |
| Formal charge: | 0 |
| Formula weight: | 948.576 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | [methyl 9-acetyl-14-ethyl-20-hydroxy-4,8,13,18-tetramethyl-3-{3-oxo-3-[(3,7,11,15-tetramethylhexadec-2-en-1-yl)oxy]propyl}-3,4,20,21-tetradehydrophorbine-21-carboxylatato(2-)-kappa~4~N~23~,N~24~,N~25~,N~26~]zinc |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)C=3C=2C=1C(=C(C=4N=1[Zn]86N9C=2C(C=3O)=C(C9=CC=7C(=C(C(=Cc5c(C(=O)C)c(c(C=4)n56)C)N=78)C)CC)C)C)CCC(=O)OC\C=C(/C)CCCC(C)CCCC(C)CCCC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C55H72N4O6.Zn/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32H,13-24,26H2,1-12H3,(H3,56,57,58,59,60,62,63);/q;+2/p-2/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/t31-,32-;/m1./s1 |
| InChIKey | InChI | 1.03 | WIUVDOQKCIQUQM-HCIDKWDRSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c8=C(C9=N|6C(=Cc4c(C)c3C(C)=O)C(=C9CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C(=C(O)c8c7C)C(=O)OC |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n4[Zn]5|6|N2=C1C=c7n5c8=C(C9=N|6C(=Cc4c(C)c3C(C)=O)C(=C9CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C)C(=C(O)c8c7C)C(=O)OC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(=C(C8=C7C)O)C(=O)OC)C9=[N]6C(=C4)C(=C9CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1=C(C2=Cc3c(c(c4n3[Zn]56[N]2=C1C=C7N5C8=C(C(=C(C8=C7C)O)C(=O)OC)C9=[N]6C(=C4)C(=C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C |
