HDE
Summary
| Name: | CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE 17R, 18S |
| Formula: | C34 H38 Fe N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 638.534 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {3-[(2R,5'S)-10',15'-diethyl-5'-hydroxy-5',9',14',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,13,15,18]octaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCc9c(c4n6c9C=C8N5C(=Cc1c(c(c3n1[Fe]56n2c(c(c(c2C3)C)CC)C4)CC)C)C(O)(C)C87OC(=O)CC7)C |
| SMILES_CANONICAL | CACTVS | 3.370 | CCc1c(C)c2Cc3n4c(C=C5[N@]6C(=Cc7n8c(Cc1n2[Fe@@]468)c(C)c7CCC(O)=O)[C@]9(CCC(=O)O9)[C@@]5(C)O)c(C)c3CC |
| SMILES | CACTVS | 3.370 | CCc1c(C)c2Cc3n4c(C=C5[N]6C(=Cc7n8c(Cc1n2[Fe]468)c(C)c7CCC(O)=O)[C]9(CCC(=O)O9)[C]5(C)O)c(C)c3CC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C(=C5)[C@@]9([C@@]8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCc1c(c2n3c1Cc4c(c(c5n4[Fe]36n7c(c(c(c7C=C8N6C(=C5)C9(C8(C)O)CCC(=O)O9)C)CC)C2)CCC(=O)O)C)C |
| InChI | InChI | 1.03 | InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)23-13-27-21(8-2)18(4)25(37-27)15-29-33(6,42)34(12-11-32(41)43-34)30(38-29)16-28-22(9-10-31(39)40)19(5)24(36-28)14-26(20)35-23;/h15-16,42H,7-14H2,1-6H3,(H,39,40);/q-4;+4/b29-15-,30-16-;/t33-,34+;/m0./s1 |
| InChIKey | InChI | 1.03 | SQSYUADQFVTXKU-CAMYIWQSSA-N |
