1. Primary Information
| English name: | Bilirubin conjugate |
| CAS No.: | 68683-34-1 |
| Molecular formula: | C37H44N6NA2O10S2 |
| Molecular weight: | 842.9 g/mol |
| SMILES: | CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)[O-])CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)[O-])C=C4C(=C(C(=O)N4)C=C)C.[Na+].[Na+] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 50mg | 95% | 720 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
disodium;2-[3-[5-[(E)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(E)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-[3-oxo-3-(2-sulfonatoethylamino)propyl]-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoylamino]ethanesulfonate
4.2 InChI
InChI=1S/C37H46N6O10S2.2Na/c1-7-24-23(6)36(46)43-31(24)18-29-22(5)27(10-12-35(45)39-14-16-55(51,52)53)33(41-29)19-32-26(9-11-34(44)38-13-15-54(48,49)50)21(4)28(40-32)17-30-20(3)25(8-2)37(47)42-30;;/h7-8,17-18,40-41H,1-2,9-16,19H2,3-6H3,(H,38,44)(H,39,45)(H,42,47)(H,43,46)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b30-17+,31-18+;;
4.3 InChIKey
IQKDYMAMJBFOQJ-KPUSBRQXSA-L
4.4 Canonical SMILES
CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)[O-])CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)[O-])C=C4C(=C(C(=O)N4)C=C)C.[Na+].[Na+]
4.5 Isomeric SMILES
CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)[O-])CC2=C(C(=C(N2)/C=C/3\C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)[O-])/C=C/4\C(=C(C(=O)N4)C=C)C.[Na+].[Na+]
