@heme D|(1R,4S,19R)-10,14-bis(2-carboxyethyl)-4,19-bis(carboxymethyl)-4,9,15,19-tetramethyl-5,20-dioxo-2$l^{5},22$l^{5},23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{1...

General Information

Structure

Molecular Formula

C₃₄H₃₂FeN₄O₁₀++

Molecular Mass

712.48368

Exact Mass

712.14678074

Charge

InChI

InChI=1S/C34H34N4O10.Fe/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21;/h9-12H,5-8,13-14H2,1-4H3,(H6,35,36,37,38,39,40,41,42,43,44,45,46,47,48);/q;+4/p-2/t33-,34+;/m1./s1

InChIKey

LZXRDVBJJHBQJH-VBAOBBRWSA-L

Canonic Smiles

OC(=O)CCc1c(C)c2n3c1C=c1c(CCC(=O)O)c(c4=CC5=[N+]6[Fe@]3(n14)[N+]1=C(C(=O)[C@](C1=C2)(C)CC(=O)O)C=C6[C@](C5=O)(C)CC(=O)O)C

Isomeric Smiles

Cc1c(CCC(=O)O)c2=Cc3c(CCC(=O)O)c(C)c4C=C5[N+]6=C(C=C7[N+]8=C(C=c1n2[Fe@]68n34)C(=O)[C@@]7(C)CC(=O)O)C(=O)[C@]5(C)CC(=O)O

Calculated Properties

JChem

Acid pKa

2.5342622

H Acceptors

H Donor

LogD (pH = 5.5)

-6.1734447

LogD (pH = 7.4)

-9.218173

Log P

-3.4961483

Molar Refractivity

173.6032

Polarizability

68.6009

Polar Surface Area

200.96

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

1.21

LOG S

-5.77

Solubility (Water)

1.32e-03 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@heme D

IUPAC name

(1R,4S,19R)-10,14-bis(2-carboxyethyl)-4,19-bis(carboxymethyl)-4,9,15,19-tetramethyl-5,20-dioxo-2$l^{5},22$l^{5},23,25-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(6),3(24),7,9,11,13,15,17,21-nonaene-2,22-bis(ylium)

Synonyms

Heme D

Names and Identifiers

Registration numbers

PubChem SID

16096658946507660

PubChem CID

46936687

Registration numbers

Properties

No Data Available

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