2-Acetyl-Protoporphyrin Ix|@2-acetyl-protoporphyrin ix|3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-5,9,14,19-tetramethyl-2,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1^{1,8}....

General Information

Structure

Molecular Formula

C₃₄H₃₄FeN₄O₅

Molecular Mass

634.50256

Exact Mass

634.18785771

Charge

InChI

InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1

InChIKey

JCECKEHNPXVLGS-SJHVGCKASA-N

Canonic Smiles

C=C[C@@H]1C(=C2N3C1=Cc1c(C)c(c4n1[Fe@@]13N3C(=C2)[C@@H](C(=C)O)C(=C3C=c2n1c(=C4)c(c2C)CCC(=O)O)C)CCC(=O)O)C

Isomeric Smiles

CC1=C2C=C3[C@@H](C(=C)O)C(=C4C=c5n6c(=Cc7c(CCC(=O)O)c(C)c8C=C([C@@H]1C=C)N2[Fe@@]6(N34)n78)c(CCC(=O)O)c5C)C

Calculated Properties

JChem

Acid pKa

3.1380172

H Acceptors

H Donor

LogD (pH = 5.5)

-2.7085083

LogD (pH = 7.4)

-4.144142

Log P

-2.505076

Molar Refractivity

174.5932

Polarizability

64.88644

Polar Surface Area

109.48

Rotatable Bonds

Lipinski's Rule of Five

false

ALOGPS 2.1

Log P

3.15

LOG S

-2.78

Solubility (Water)

1.05e+00 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

2-Acetyl-Protoporphyrin Ix

IUPAC name

3-[(1R,10S,15R)-20-(2-carboxyethyl)-15-ethenyl-10-(1-hydroxyethenyl)-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-acetyl-protoporphyrin ix

Names and Identifiers

Registration numbers

PubChem CID

17754017

PubChem SID

46505245160966107

Registration numbers

Properties

No Data Available

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