CAS 11021-14-0|Ginsenoside-Rc from Panax ginseng (Korean ginseng) root|2-[(2-{[14-(2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-...

基本信息

化学结构

分子式

C₅₃H₉₀O₂₂

分子量

1079.2685

精确质量

1078.59237452

电荷

InChI

InChI=1S/C53H90O22/c1-23(2)10-9-14-53(8,75-47-43(67)39(63)37(61)29(72-47)22-68-45-41(65)36(60)28(21-56)69-45)24-11-16-52(7)33(24)25(57)18-31-50(5)15-13-32(49(3,4)30(50)12-17-51(31,52)6)73-48-44(40(64)35(59)27(20-55)71-48)74-46-42(66)38(62)34(58)26(19-54)70-46/h10,24-48,54-67H,9,11-22H2,1-8H3

InChIKey

JDCPEKQWFDWQLI-UHFFFAOYSA-N

Canonic Smiles

OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC(O)C3C2(C)CCC3C(OC2OC(COC3OC(C(C3O)O)CO)C(C(C2O)O)O)(CCC=C(C)C)C)C)C)C(C(C1O)O)OC1OC(CO)C(C(C1O)O)O

Isomeric Smiles

CC(=CCCC(C)(C1CCC2(C1C(CC1C2(CCC2C1(CCC(C2(C)C)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)O)C)OC1C(C(C(C(O1)COC1C(C(C(O1)CO)O)O)O)O)O)C

计算属性

JChem

Acid pKa

11.751526

质子受体

质子供体

LogD (pH = 5.5)

-0.9210701

LogD (pH = 7.4)

-0.9210892

Log P

-0.92106986

摩尔折射率

260.9266

极化性

106.90072

极化表面积

357.06

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

产品目录

数据来源

名称和标识

别名

Ginsenoside-Rc from Panax ginseng (Korean ginseng) root

IUPAC标准名

2-[(2-{[14-(2-{[6-({[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-6-methylhept-5-en-2-yl)-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

IUPAC传统名

名称和标识

数据登录号

PubChem SID

CAS号

MDL号

EC号

PubChem CID