3-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxidanidyl-3-oxidanylidene-propyl)-12-[(4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]porphyrin-21,23-diid-2-yl]propanoate; hydron; iron(2+)

Systemtic Name: 3-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxidanidyl-3-oxidanylidene-propyl)-12-[(4E,8E)-5,9,13-trimethyl-1-oxidanyl-tetradeca-4,8,12-trienyl]porphyrin-21,23-diid-2-yl]propanoate; hydron; iron(2+) Openeye Name: ferrous; hydron; 3-[12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-3,8,13,17-tetramethyl-18-(3-oxido-3-oxo-propyl)-7-vinyl-porphyrin-21,23-diid-2-yl]propanoate CAS Name: 3-[7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13,17-tetramethyl-18-(3-oxido-3-oxopropyl)-2-porphyrin-21,23-diidyl]propanoate; hydron; iron(2+) IUPAC Name: 3-[7-ethenyl-12-[(4E,8E)-1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trienyl]-3,8,13,17-tetramethyl-18-(3-oxido-3-oxopropyl)porphyrin-21,23-diid-2-yl]propanoate; hydron; iron(2+) Traditional Name: ferrous; hydron; 3-[12-[(4E,8E)-1-hydroxy-5,9,13-trimethyl-tetradeca-4,8,12-trienyl]-18-(3-keto-3-oxido-propyl)-3,8,13,17-tetramethyl-7-vinyl-porphine-21,23-diid-2-yl]propionate Formula: C49H58FeN4O5 MolecularWeight: 838.85362

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Descriptors Computed from Structure

Canonical SMILES:

[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CCC=C(C)CCC=C(C)CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe+2]

Isomeric SMILES

[H+].[H+].CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C(CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C)CCC(=O)[O-].[Fe+2]

InChI

InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+2/p-2/b29-16+,30-18+,38-24?,39-25?,40-26?,41-24?,42-25?,43-27?,44-27?,45-26?;