Ambene
[CAS# 84020-72-4]

Identification

• Name: Ambene
• Synonyms: Vitamin B12, Mixt. With 3-((4-Amino-2-Methyl-5-Pyrimidinyl)Methyl)-5-(2-Hydroxyethyl)-4-Methylthiazolium Chloride, 4-Butyl-1,2-Diphenyl-3,5-Pyrazolidinedione, 4-(Dimethylamino)-1,2-Dihydro-1,5-Dimethyl-2-Phenyl-3H-Pyrazol-3-One And (11Beta,16Alpha)-9-Fluoro-11,17,21-Trihydroxy-16-Methylpregna-1,4-Diene-3,20-Dione; Ambene
• Molecular Formula: C₁₂₉H₁₇₁ClCoFN₂₃O₂₃PS
• Molecular Weight: 2588.33
• CAS Registry Number: 84020-72-4
• SMILES: [Co+3].FC23[C@H]([C@H]1[C@@]([C@](O)([C@@H](C1)C)C(=O)CO)(C[C@@H]2O)C)CCC4=CC(=O)C=C[C@]34C.N5=C%11C(C(C5(C6N=C(C(C6CC(=O)N)(CCC(=O)NCC(O[P](OC7C(O)C(OC7CO)[N]8C9=C(N=C8)C=C(C(=C9)C)C)([O-])=O)C)C)C(=C%10N=C(C(C%10CCC(=O)N)(C)C)C=C%12N=C([C-]%11C)C(C%12CCC(=O)N)(CC(=O)N)C)C)C)(CC(=O)N)C)CCC(=O)N.N%13(N(C(=O)C(CCCC)C%13=O)C%14=CC=CC=C%14)C%15=CC=CC=C%15.N%16(N(C(=O)C(=C%16C)N(C)C)C%17=CC=CC=C%17)C.N#[C-].C([N+]%18=CSC(=C%18C)CCO)C%19=CN=C(N=C%19N)C.[Cl-]
• InChI: 1S/C62H89N13O14P.C22H29FO5.C19H20N2O2.C13H17N3O.C12H17N4OS.CN.ClH.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11;1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;1-2;;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;4-13,17H,2-3,14H2,1H3;5-9H,1-4H3;5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);;1H;/q-1;;;;+1;-1;;+3/p-2/t;12-,15+,16+,17+,19+,20+,21?,22+;;;;;;/m.1....../s1
• InChIKey: GHDZJAKBHRQSAR-FTAKRYDZSA-L