(E)-3-[2,3,7,8,12,13,17,18-octaethyl-10-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]-21,24-dihydroporphyrin-5-yl]prop-2-enoic acid

Systemtic Name: (E)-3-[2,3,7,8,12,13,17,18-octaethyl-10-[(E)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]-21,24-dihydroporphyrin-5-yl]prop-2-enoic acid Openeye Name: (E)-3-[2,3,7,8,12,13,17,18-octaethyl-10-[(E)-3-hydroxy-3-oxo-prop-1-enyl]-21,24-dihydroporphyrin-5-yl]prop-2-enoic acid CAS Name: (E)-3-[2,3,7,8,12,13,17,18-octaethyl-10-[(E)-3-hydroxy-3-oxoprop-1-enyl]-21,24-dihydroporphyrin-5-yl]-2-propenoic acid IUPAC Name: (E)-3-[2,3,7,8,12,13,17,18-octaethyl-10-[(E)-3-hydroxy-3-oxoprop-1-enyl]-21,24-dihydroporphyrin-5-yl]prop-2-enoic acid Traditional Name: (E)-3-[2,3,7,8,12,13,17,18-octaethyl-10-[(E)-3-hydroxy-3-keto-prop-1-enyl]-21,24-dihydroporphin-5-yl]acrylic acid Formula: C42H50N4O4 MolecularWeight: 674.8708

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C2=CC3=NC(=C(C4=NC(=C(C5=C(C(=C(N5)C=C1N2)CC)CC)C=CC(=O)O)C(=C4CC)CC)C=CC(=O)O)C(=C3CC)CC)CC

Isomeric SMILES

CCC1=C(C2=CC3=NC(=C(C4=NC(=C(C5=C(C(=C(N5)C=C1N2)CC)CC)/C=C/C(=O)O)C(=C4CC)CC)/C=C/C(=O)O)C(=C3CC)CC)CC

InChI

InChI=1S/C42H50N4O4/c1-9-23-24(10-2)34-22-36-26(12-4)28(14-6)40(45-36)32(18-20-38(49)50)42-30(16-8)29(15-7)41(46-42)31(17-19-37(47)48)39-27(13-5)25(11-3)35(44-39)21-33(23)43-34/h17-22,43-44H,9-16H2,1-8H3,(H,47,48)(H,49,50)/b19-17+,20-18+,33-21?,34-22?,35-21?,36-22?,39-31?,40-32?,41-31?,42-32?