Molecule ID: 53356693

IUPAC Name: 3-[(2S,17'S)-8',13'-bis(ethenyl)-17'-hydroxy-3',7',12',17'-tetramethyl-5-oxospiro[oxolane-2,18'-porphyrin-21,23-diide]-2'-yl]propanoic acid;iron

Description: The molecule is a metallochlorin that is ferroheme b which is hydroxylated at positions 5 and 6, and in which the resulting 6-hydroxy group undergoes formal condensation with the carboxy group of the 6-carboxyethyl group to afford the corresponding spirolactone in which the oxygen atoms at positions 5 and 6 are trans to each other. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, a monocarboxylic acid, an oxaspiro compound and a tertiary alcohol. It is a conjugate acid of a trans-heme d hydroxychlorin gamma-spirolactone(1-).

SMILES: C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[n-]c(cc1n2)c(C)c5C=C)[C@](C)(O)[C@]41CCC(=O)O1)c(CCC(=O)O)c3C.[Fe]

SELFIES: [C][=C][C][=C][Branch1][C][C][C][=C][C][NH1][C][Branch2][Branch1][Ring1][C][=C][N][=C][Branch2][Ring1][Branch2][C][=C][N-1][C][=Branch1][=Branch2][=C][C][Ring2][Ring1][C][=N][Ring1][S][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][Ring1][C][C][C][=Branch1][C][=O][O][Ring1][=Branch1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring2][Ring1][C].[Fe]

InChI: InChI=1S/C34H33N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h7-8,13-16,42H,1-2,9-12H2,3-6H3,(H2-,35,36,37,38,39,40);/q-1;/p-1/t33-,34-;/m0./s1

Molecular Properties:
- Polar Surface Area: 111.0 Ų
- LogP: nan