3-[13,18-bis(2-azanyl-2-oxidanylidene-ethyl)-3,12,17-tris(2-carboxyethyl)-2-(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,10,12,17-octahydrocorrin-7-yl]propanoic acid

Systemtic Name: 3-[13,18-bis(2-azanyl-2-oxidanylidene-ethyl)-3,12,17-tris(2-carboxyethyl)-2-(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,10,12,17-octahydrocorrin-7-yl]propanoic acid Openeye Name: 3-[13,18-bis(2-amino-2-oxo-ethyl)-3,12,17-tris(2-carboxyethyl)-2-(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,10,12,17-octahydrocorrin-7-yl]propanoic acid CAS Name: 3-[13,18-bis(2-amino-2-oxoethyl)-3,12,17-tris(2-carboxyethyl)-2-(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,10,12,17-octahydrocorrin-7-yl]propanoic acid IUPAC Name: 3-[13,18-bis(2-amino-2-oxoethyl)-3,12,17-tris(2-carboxyethyl)-2-(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,10,12,17-octahydrocorrin-7-yl]propanoic acid Traditional Name: 3-[13,18-bis(2-amino-2-keto-ethyl)-3,12,17-tris(2-carboxyethyl)-2-(carboxymethyl)-3,5,8,8,13,15,18,19-octamethyl-1,2,5,6,7,10,12,17-octahydrocorrin-7-yl]propionic acid Formula: C45H64N6O12 MolecularWeight: 881.02266

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)N)C)C)C(C3CCC(=O)O)(C)CC(=O)N)(C)C)CCC(=O)O

Isomeric SMILES

CC1C2C(C(C(=N2)CC3=NC(=C(C4=NC(C5C(C(C1=N5)(C)CCC(=O)O)CC(=O)O)(C(C4CCC(=O)O)(C)CC(=O)N)C)C)C(C3CCC(=O)O)(C)CC(=O)N)(C)C)CCC(=O)O

InChI

InChI=1S/C45H64N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h21,23-26,36,40H,9-20H2,1-8H3,(H2,46,52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)