CAS 14459-29-1|hematoporphyrin|8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid|3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,2...

General Information

Structure

Molecular Formula

C₃₄H₃₈N₄O₆

Molecular Mass

598.68872

Exact Mass

598.27913496

Charge

InChI

InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,36-37,39-40H,7-10H2,1-6H3,(H,41,42)(H,43,44)/b23-11+,24-12-,25-11-,26-13-,27-14+,28-14-,29-12-,30-13-

InChIKey

UJKPHYRXOLRVJJ-VFIONXCRSA-N

Canonic Smiles

OC(=O)CCC1=C(C)C2=N/C/1=C/c1[nH]c(c(c1CCC(=O)O)C)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C(O)C)C(=C1C(O)C)C

Isomeric Smiles

CC(O)c1c(C)/c/2=C/C3=N/C(=C/c4c(CCC(=O)O)c(C)c([nH]4)/C=C/4\N=C(/C=c/1\[nH]2)C(=C4C(C)O)C)/C(=C3C)CCC(=O)O

Calculated Properties

JChem

Acid pKa

3.6713605

H Acceptors

H Donor

LogD (pH = 5.5)

3.3974805

LogD (pH = 7.4)

0.050667543

Log P

4.5935235

Molar Refractivity

166.908

Polarizability

68.551094

Polar Surface Area

172.42

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

hematoporphyrin 3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Synonyms

8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acidHEMATOPORPHYRINHematoporphyrin8,13-双(1-羟乙基)-3,7,12,17-四甲基-21H,23H-卟吩-2,18-二丙酸血卟啉

IUPAC name

3-[20-(2-carboxyethyl)-10,15-bis(1-hydroxyethyl)-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),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid 3-[20-(2-carboxyethyl)-9,14-bis(1-hydroxyethyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem SID

PubChem CID

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