3-[(2S,3S,5E,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-5-sulfanyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid

Systemtic Name: 3-[(2S,3S,5E,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-5-sulfanyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid Openeye Name: 3-[(2S,3S,5E,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-5-sulfanyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid CAS Name: 3-[(2S,3S,5E,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-5-mercapto-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid IUPAC Name: 3-[(2S,3S,5E,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-5-sulfanyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid Traditional Name: 3-[(2S,3S,5E,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-5-mercapto-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphin-2-yl]propionic acid Formula: C42H50N4O16S MolecularWeight: 898.9286

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(C2C=C3C(C(C(=CC4=C(C(=C(N4)C=C5C(=C(C(=C(C1N2)S)N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O

Isomeric SMILES

C[C@@]1([C@@H](C2/C=C\3/[C@@]([C@@H](/C(=C/C4=C(C(=C(N4)/C=C\5/C(=C(/C(=C(/C1N2)\S)/N5)CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O)/N3)CCC(=O)O)(C)CC(=O)O)CCC(=O)O)CC(=O)O

InChI

InChI=1S/C42H50N4O16S/c1-41(16-36(59)60)22(5-9-32(51)52)27-14-26-20(11-34(55)56)18(3-7-30(47)48)24(43-26)13-25-19(4-8-31(49)50)21(12-35(57)58)38(45-25)39(63)40-42(2,17-37(61)62)23(6-10-33(53)54)28(46-40)15-29(41)44-27/h13-15,22-23,28,40,43-46,63H,3-12,16-17H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)/b25-13-,27-14-,29-15-,39-38+/t22-,23-,28?,40?,41+,42+/m1/s1