Molecule ID: 53356696

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

Description: The molecule is a carboxylic ester that is the methyl ester of cis-heme d hydroxychlorin gamma-spirolactone. It is a gamma-lactone, an azaspiro compound, a ferroheme, a metallochlorin, an oxaspiro compound and a methyl ester. It derives from a cis-heme d hydroxychlorin gamma-spirolactone and a methanol.

SMILES: C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)[C@](C)(O)[C@@]51CCC(=O)O1)C(CCC(=O)OC)=C4C)c(C)c3C=C.[Fe]

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

InChI: InChI=1S/C35H34N4O5.Fe/c1-8-21-18(3)24-14-25-20(5)23(10-11-32(40)43-7)29(38-25)17-31-35(13-12-33(41)44-35)34(6,42)30(39-31)16-28-22(9-2)19(4)26(37-28)15-27(21)36-24;/h8-9,14-17,42H,1-2,10-13H2,3-7H3;/q-2;/t34-,35+;/m0./s1

Molecular Properties:
- Polar Surface Area: 99.6 Ų
- LogP: nan