CAS 18535-39-2|formilporphyrin|Heme A|15,19-bis(2-carboxyethyl)-4-ethenyl-14-formyl-9-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl)-5,10,20-trimethyl-2λ<sup>5</sup>,22,23,25-tetraaza-1-fe...

General Information

Structure

Molecular Formula

C₄₉H₅₇FeN₄O₆-

Molecular Mass

853.84508

Exact Mass

853.36274806

Charge

-1

InChI

InChI=1S/C49H59N4O6.Fe/c1-9-34-31(6)39-25-45-49(46(55)18-12-17-30(5)16-11-15-29(4)14-10-13-28(2)3)33(8)40(52-45)24-44-37(27-54)36(20-22-48(58)59)43(53-44)26-42-35(19-21-47(56)57)32(7)38(51-42)23-41(34)50-39;/h9,13,15,17,23-27,43,46,55H,1,10-12,14,16,18-22H2,2-8H3,(H4-,50,51,52,53,56,57,58,59);/q-1;+2/p-2/b29-15?,30-17?,42-26-;

InChIKey

RRRJRRNGYOECDS-GEBAZENISA-L

Canonic Smiles

O=CC1=C(CCC(=O)O)C2N3C1=Cc1c(C)c(c4n1[Fe-2]13[N+]3=C(C=c5n1c(=C2)c(CCC(=O)O)c5C)C(=C(C3=C4)C)C=C)C(CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O

Isomeric Smiles

CC(=CCC/C(=C/CC/C(=C/CCC(O)c1c2C=C3C(=C(C=C)C4=[N+]3[Fe-2]35n2c(C=C2C(=C(C(C=c6c(c(c(=C4)n56)C)CCC(=O)O)N32)CCC(=O)O)C=O)c1C)C)/C)/C)C

Calculated Properties

JChem

Acid pKa

3.0699377

H Acceptors

H Donor

LogD (pH = 5.5)

1.2410456

LogD (pH = 7.4)

1.3199902

Log P

0.30523738

Molar Refractivity

247.2122

Polarizability

91.93312

Polar Surface Area

126.32

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

15,19-bis(2-carboxyethyl)-4-ethenyl-14-formyl-9-(1-hydroxy-5,9,13-trimethyltetradeca-4,8,12-trien-1-yl)-5,10,20-trimethyl-2λ⁵,22,23,25-tetraaza-1-ferraoctacyclo[11.9.1.1¹,⁸.1³,²¹.0²,⁶.0¹⁶,²³.0¹⁸,²².0¹¹,²⁵]pentacosa-2,4,6,8,10,12,14,17,19,21(24)-decaen-2-ylium-1,1-diuide

Synonyms

Heme AformilporphyrinIron cytoporphyrin IX

IUPAC Traditional name