@heme C|3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-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-3(24...

General Information

Structure

Molecular Formula

C₃₄H₃₄FeN₄O₄

Molecular Mass

618.50316

Exact Mass

618.19294309

Charge

InChI

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7-,22-8-,26-13-,29-14-,30-15-,31-16-;

InChIKey

HXQIYSLZKNYNMH-STIJKOADSA-N

Canonic Smiles

C/C=c\1/c(C)c2n3c1=Cc1c(C)c(c4n1[Fe@]13n3c(=C4)c(c(c3=Cc3n1c(=C2)/c(=C\C)/c3C)C)CCC(=O)O)CCC(=O)O

Isomeric Smiles

C/C=c\1/c(C)c2C=c3n4c(=Cc5c(CCC(=O)O)c(C)c6C=c7n8c(C=c1n2[Fe@]48n56)c(C)/c/7=C/C)c(CCC(=O)O)c3C

Calculated Properties

JChem

Acid pKa

3.1686368

H Acceptors

H Donor

LogD (pH = 5.5)

-0.15686424

LogD (pH = 7.4)

-1.6867726

Log P

0.19472662

Molar Refractivity

174.1035

Polarizability

64.24261

Polar Surface Area

89.25

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

4.28

LOG S

-2.82

Solubility (Water)

9.40e-01 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

@heme C

IUPAC name

3-[(1S,10Z,15Z)-20-(2-carboxyethyl)-10,15-diethylidene-5,9,14,19-tetramethyl-2,22,23,25-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-3(24),4,6,8,11,13,16,18,20-nonaen-4-yl]propanoic acid

Synonyms

Heme C

Names and Identifiers

Registration numbers

PubChem SID

16096645446508322

PubChem CID

46936638

Registration numbers

Properties

No Data Available

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