CAS 2624-63-7|Coproporphyrin Iii|3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl...

General Information

Structure

Molecular Formula

C₃₆H₄₄N₄O₈

Molecular Mass

660.75656

Exact Mass

660.31591439

Charge

InChI

InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)

InChIKey

NIUVHXTXUXOFEB-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)O)c4C)c(c3CCC(=O)O)C

Isomeric Smiles

Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(=O)O)c(C)c5CCC(=O)O)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C

Calculated Properties

JChem

LogD (pH = 7.4)

-6.64

LogD (pH = 5.5)

0.39

Log P

4.89

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

3.80

Polar Surface Area

212.36

Polarizability

72.95

Molar Refractivity

181.86

LOG S

-3.25

Data Source

Academic Data

321

Data Source

Names and Identifiers

Synonyms

Coproporphyrin Iii3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,7,12,18-tetrapropionic acidcoproporphyrinogen IIICoproporphyrinogen III5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21H,23H-porphine-2,7,12,18-tetrapropanoic acidCOPROPORPHYRIN III

IUPAC name

3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid 3-[10,15,20-tris(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

IUPAC Traditional name

coproporphyrinogen 3-[10,15,20-tris(2-carboxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

Names and Identifiers

Registration numbers

PubChem SID

4650880216096747522395954

PubChem CID

321

UniProt Database