1. Primary Information
| English name: | 7beta,8beta-Lactocyanocobalamin |
| CAS No.: | 23208-66-4 |
| Molecular formula: | C63H85CON13O15P |
| Molecular weight: | 1354.3 g/mol |
| SMILES: | CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C8(CC(=O)OC8(C(=N7)C=C9C(C(C(=N9)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | ≥98% | 824 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R)-1-[3-[(1Z,4S,5S,6R,8R,9R,10Z,13S,15Z,18R,22R)-5,8-bis(2-amino-2-oxoethyl)-4,13,18-tris(3-amino-3-oxopropyl)-2,5,6,9,11,14,14,22-octamethyl-20-oxo-19-oxa-23,24,26-triaza-25-azanidahexacyclo[15.5.1.13,6.17,10.112,15.018,22]hexacosa-1,3(26),10,12(24),15,17(23)-hexaen-9-yl]propanoylamino]propan-2-yl] [(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] phosphate;cobalt(3+);cyanide
4.2 InChI
InChI=1S/C62H87N12O15P.CN.Co/c1-29-20-37-38(21-30(29)2)74(28-69-37)56-51(83)52(39(27-75)86-56)89-90(84,85)88-31(3)26-68-47(81)17-18-58(8)36(22-45(66)79)55-61(11)59(9,24-46(67)80)35(13-15-43(64)77)50(73-61)33(5)54-60(10)25-48(82)87-62(60,19-16-44(65)78)41(71-54)23-40-57(6,7)34(12-14-42(63)76)49(70-40)32(4)53(58)72-55;1-2;/h20-21,23,28,31,34-36,39,51-52,55-56,75,83H,12-19,22,24-27H2,1-11H3,(H13,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,84,85);;/q;-1;+3/p-2/t31-,34-,35-,36+,39-,51-,52-,55?,56+,58-,59+,60-,61+,62+;;/m1../s1
4.3 InChIKey
OJSKLTTYSHGOIF-POORCIQWSA-L
4.4 Canonical SMILES
CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5C6(C(C(C(=N6)C(=C7C8(CC(=O)OC8(C(=N7)C=C9C(C(C(=N9)C(=C4[N-]5)C)CCC(=O)N)(C)C)CCC(=O)N)C)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
4.5 Isomeric SMILES
CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])O[C@H](C)CNC(=O)CC[C@@]\4([C@H](C5[C@]6([C@@]([C@@H](C(=N6)/C(=C\7/[C@]8(CC(=O)O[C@]8(C(=N7)/C=C\9/C([C@@H](C(=N9)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)C)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[C-]#N.[Co+3]
