3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-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...

General Information

Structure

Molecular Formula

C₃₃H₃₂FeN₄O₅

Molecular Mass

620.47598

Exact Mass

620.17220764

Charge

InChI

InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15,20,38H,1,7-10H2,2-5H3,(H,39,40)(H,41,42);/q-4;+4/b23-15+,24-11-,28-12-,29-14-,31-13-;/t20-;/m1./s1

InChIKey

FHUDUDXQVBEXIJ-LZJJCVEBSA-N

Canonic Smiles

C=C[C@@H]1C(=C2N3C1=Cc1c(C)c(c4n1[Fe]13n3c(=Cc5n1c(=C2)/c(=C/O)/c5C)c(c(c3=C4)CCC(=O)O)C)CCC(=O)O)C

Isomeric Smiles

CC1=C2C=c3n4c(C=c5n6c(=Cc7c(CCC(=O)O)c(C)c8C=C([C@@H]1C=C)N2[Fe]46n78)c(CCC(=O)O)c5C)c(C)/c/3=C\O

Calculated Properties

JChem

Acid pKa

3.1573353

H Acceptors

H Donor

LogD (pH = 5.5)

-0.94309443

LogD (pH = 7.4)

-3.3231947

Log P

-0.6971394

Molar Refractivity

169.6788

Polarizability

63.05149

Polar Surface Area

109.48

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.09

LOG S

-2.75

Solubility (Water)

1.10e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-[(10E,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(hydroxymethylidene)-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

IUPAC Traditional name

@2-formyl-protoporphryn ix

Synonyms

2-Formyl-Protoporphryn Ix

Names and Identifiers

Registration numbers

PubChem SID

16096636846507325

PubChem CID

46936614

Registration numbers

Properties