CAS 68-19-9|Crystamin|Betalin|cobalt(2+) 1-[3-hydroxy-4-({hydroxy[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,2...

基本信息

化学结构

分子式

C₆₃H₈₉CoN₁₄O₁₄P

分子量

1356.373121

精确质量

1355.57522523

电荷

InChI

InChI=1S/C62H90N13O14P.CHN.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);1H;/q;;+2/p-2

InChIKey

LPUQCFRKECUGKA-UHFFFAOYSA-L

Canonic Smiles

OCC1OC(C(C1OP(=O)(OC(C/N=C(/CCC1(C)C2=NC(C1CC(=N)O)C1(C)N/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/C(CCC(=N)[O-])C4(C)C)/C(C3(C)CC(=N)O)CCC(=N)[O-])/C(C1(C)CC(=N)O)CCC(=N)[O-])\O)C)O)O)[n+]1c[nH]c2c1cc(C)c(c2)C.C#N.[Co+2]

Isomeric Smiles

[Co+2].CC(C/N=C(\O)/CCC1(C)C(CC(=N)O)C2N=C1/C(=C/1\N=C(/C=C/3\N=C(/C(=C/4\NC2(C)C(C)(CC(=N)O)C4CCC(=N)[O-])/C)C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C1CCC(=N)[O-])/C)OP(=O)(O)OC1C(O)C(OC1CO)[n+]1c[nH]c2c1cc(C)c(C)c2.C#N

计算属性

JChem

Acid pKa

1.8094888

质子受体

质子供体

LogD (pH = 5.5)

-3.224095

LogD (pH = 7.4)

-3.1378634

Log P

-3.0550516

摩尔折射率

430.8376

极化性

129.32787

极化表面积

479.79

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

别名

CrystaminBetalinBevidoxrubraminCyanocobalamin5,6-Dimethylbenzimidazolycobamide cyanideCobalinLactobacillus lactis dorner factorAnacobinFactor IIVITAMIN B12, USP GRADE

IUPAC传统名

cobalt(2+) 1-[3-hydroxy-4-({hydroxy[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxyphosphoryl}oxy)-5-(hydroxymethyl)oxolan-2-yl]-5,6-dimethyl-3H-1$l^{5},3-benzodiazol-1-ylium cyclon

IUPAC标准名

cobalt(2+) ion 1-(3-hydroxy-4-{[hydroxy({[1-({1-hydroxy-3-[8,13,18-tris(2-carboximidatoethyl)-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl)-5,6-dimethyl-3H-1$l^{5},3-benzodiazol-1-ylium formonitrile

名称和标识

数据登录号

EC号

CAS号

PubChem CID

PubChem SID

数据登录号

化合物性质