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...

基本信息

化学结构

分子式

C₃₄H₃₈N₄O₆

分子量

598.68872

精确质量

598.27913496

电荷

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

计算属性

JChem

Acid pKa

3.6713605

质子受体

质子供体

LogD (pH = 5.5)

3.3974805

LogD (pH = 7.4)

0.050667543

Log P

4.5935235

摩尔折射率

166.908

极化性

68.551094

极化表面积

172.42

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

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

别名

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标准名

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

名称和标识

数据登录号

EC号

CAS号

PubChem SID

PubChem CID

MDL号