| CAS Number | 84581-15-7 |
| Catalog Number | AG00G47C(AGN-PC-0WAIK8) |
| Chemical Name | Rhodin G7 Sodium Salt |
| EC Number | 283-206-5 |
| IUPAC Name | trisodium;3-[(2S,3S)-18-carboxy-20-(carboxylatomethyl)-8-ethenyl-13-ethyl-3,7,17-trimethyl-12-(oxidomethylidene)-3,21-dihydro-2H-porphyrin-2-yl]propanoate |
| InChI | InChI=1S/C34H34N4O7.3Na/c1-6-18-15(3)23-11-24-16(4)20(8-9-29(40)41)32(37-24)21(10-30(42)43)33-31(34(44)45)17(5)25(38-33)12-27-19(7-2)22(14-39)28(36-27)13-26(18)35-23;;;/h6,11-14,16,20,37,39H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)(H,44,45);;;/q;3*+1/p-3/t16-,20-;;;/m0.../s1 |
| InChI Key | MYZGFRNUDDCPBZ-RUSRHYLNSA-K |
| MDL Number | MFCD12827685 |
| Molecular Formula | C34H31N4Na3O7 |
| Molecular Weight | 676.6019 |
| SMILES | O=CC1=C(CC)/C/2=C/c3[nH]c(c(c3C)C(=O)[O-])/C(=C/3N=C(/C=c/4[nH]c(=CC1=N2)c(C=C)c4C)[C@@H](C)[C@@H]3CCC(=O)[O-])/CC(=O)[O-].[Na+].[Na+].[Na+] |
| Synonyms | RHODIN G7 SODIUM SALT,
84581-15-7,
(2S,3S)-18-Carboxy-20-(carboxymethyl)-8-ethenyl-13-ethyl-12-formyl-2,3-dihydro-3,7,17-trimethyl-21H,23H-porphyrin-2-propionic acid trisodium salt,
|
| Complexity | 1810 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 676.189g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 48 |
| Hydrogen Bond Acceptor Count | 11 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 676.612g/mol |
| Monoisotopic Mass | 676.189g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 190A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number