A1ADT
Summary
| Name: | {3-[(2R,5'R)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato}iron |
| Formula: | C34 H32 Fe N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 632.487 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(2R,5'R,6'M,13'P,21'S,22'P,23'R,24'M)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxospiro[oxolane-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1,3(24),6,8,10,12,14,16(22),17,19]decaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(2-)}iron(2+) |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7[N+]8=C(C=C1N2[Fe]648)C1(CCC(=O)O1)C7(C)O)c(C=C)c5C)C(C=C)=C3C |
| InChI | InChI | 1.06 | InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;+4/p-1/t33-,34-;/m1./s1 |
| InChIKey | InChI | 1.06 | CYBWRCIPTVPWKW-YDXXJHAFSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N@+]7[Fe@@]46[N@]2C1=C8)C=C)c(C)c5C=C)[C@@](C)(O)[C@@]39CCC(=O)O9 |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C)C8=[N+]7[Fe]46[N]2C1=C8)C=C)c(C)c5C=C)[C](C)(O)[C]39CCC(=O)O9 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)[C@@]([C@@]89CCC(=O)O9)(C)O)C=C)C)C(=C3C)C=C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2cc3[n+]4c(cc5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(C89CCC(=O)O9)(C)O)C=C)C)C(=C3C)C=C |
