(1S)-10-acetyl-15,19-bis(2-carboxyethyl)-5-(1-hydroxyethenyl)-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

• ChemBase ID: 3097
• Molecular Formular: C34H32FeN4O6++
• Molecular Mass: 648.48608
• Monoisotopic Mass: 648.16712226
• SMILES: CC(=O)c1c2C=C3C(=C(CCC(=O)O)C4=[N+]3[Fe@@]35n6c(=CC7=[N+]3C(=Cc(n25)c1C)C(=C7C)C(=C)O)c(C)c(CCC(=O)O)c6=C4)C
• Canonical SMILES: OC(=O)CCC1=C(C)C2=Cc3n4[Fe@]56[N+]2=C1C=c1c(CCC(=O)O)c(c(=CC2=[N+]6C(=Cc4c(c3C(=O)C)C)C(=C2C)C(=C)O)n51)C
• InChI: InChI=1S/C34H34N4O6.Fe/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27;/h11-14H,5,7-10H2,1-4,6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+4/p-2/b23-11-,24-12-,25-11-,26-13-,27-14-,28-14-,29-12-,30-13-
• InChIKey: BCMMAWSTAFYQMK-IDTMDVKXSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-10-acetyl-15,19-bis(2-carboxyethyl)-5-(1-hydroxyethenyl)-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
• IUPAC Traditional name: diacetyldeuteroheme
• Synonyms: Diacetyldeuteroheme

Database IDs

• PubChem SID: 160966541; 46505376
• PubChem CID: 4629150

CALCULATED PROPERTIES

JChem

• Log P: -0.67404836
• Molar Refractivity: 172.3782 cm^3
• Polarizability: 69.853516 Å^3
• Polar Surface Area: 129.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 3.2381492
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.56011075
• LogD (pH = 7.4): 0.44351617

ALOGPS 2.1

• LOG S: -5.46
• Solubility (Water): 2.48e-03 g/l
• Log P: 0.32

DETAILS

DrugBank - DB03418

Drug information: experimental