(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}]pen...

General Information

Structure

Molecular Formula

C₃₄H₃₂FeN₄O₆++

Molecular Mass

648.48608

Exact Mass

648.16712226

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

Acid pKa

3.2381492

H Acceptors

H Donor

LogD (pH = 5.5)

0.56011075

LogD (pH = 7.4)

0.44351617

Log P

-0.67404836

Molar Refractivity

172.3782

Polarizability

69.853516

Polar Surface Area

129.52

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

0.32

LOG S

-5.46

Solubility (Water)

2.48e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

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)

Synonyms

Diacetyldeuteroheme

IUPAC Traditional name

diacetyldeuteroheme

Names and Identifiers

Registration numbers

PubChem SID

46505376160966541

PubChem CID

4629150

Registration numbers

Properties