3-[3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,15,17-heptamethyl-12-methylidene-8,10,15,18,19,23-hexahydro-3H-corrin-8-yl]propanoic acid

Systemtic Name: 3-[3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,15,17-heptamethyl-12-methylidene-8,10,15,18,19,23-hexahydro-3H-corrin-8-yl]propanoic acid Openeye Name: 3-[3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,15,17-heptamethyl-12-methylene-8,10,15,18,19,23-hexahydro-3H-corrin-8-yl]propanoic acid CAS Name: 3-[3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,15,17-heptamethyl-12-methylene-8,10,15,18,19,23-hexahydro-3H-corrin-8-yl]propanoic acid IUPAC Name: 3-[3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,15,17-heptamethyl-12-methylidene-8,10,15,18,19,23-hexahydro-3H-corrin-8-yl]propanoic acid Traditional Name: 3-[3,13,17-tris(2-carboxyethyl)-2,7,18-tris(carboxymethyl)-1,2,5,7,11,15,17-heptamethyl-12-methylene-8,10,15,18,19,23-hexahydro-3H-corrin-8-yl]propionic acid Formula: C45H60N4O14 MolecularWeight: 880.9763

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2=C(C(=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)O)C)C)C(C3CCC(=O)O)(C)CC(=O)O)C)CCC(=O)O

Isomeric SMILES

CC1C2=C(C(=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)O)C)C)C(C3CCC(=O)O)(C)CC(=O)O)C)CCC(=O)O

InChI

InChI=1S/C45H60N4O14/c1-21-36-24(9-12-29(50)51)23(3)44(7,48-36)18-28-25(10-13-30(52)53)42(5,19-34(60)61)39(46-28)22(2)37-26(11-14-31(54)55)43(6,20-35(62)63)45(8,49-37)40-27(17-33(58)59)41(4,38(21)47-40)16-15-32(56)57/h21,25-27,40,48H,3,9-20H2,1-2,4-8H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)