CAS 9000-55-9|bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid); bis(picropodophyllin)|bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl...

基本信息

化学结构

分子式

C₈₈H₉₂O₃₄

分子量

1693.65168

精确质量

1692.54700002

电荷

InChI

InChI=1S/2C22H24O9.2C22H22O8/c2*1-27-16-4-10(5-17(28-2)21(16)29-3)18-11-6-14-15(31-9-30-14)7-12(11)20(24)13(8-23)19(18)22(25)26;2*1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h2*4-7,13,18-20,23-24H,8-9H2,1-3H3,(H,25,26);2*4-7,13,18-20,23H,8-9H2,1-3H3

InChIKey

KOUZYZCESNTXJO-UHFFFAOYSA-N

Canonic Smiles

OCC1C(C(=O)O)C(c2cc(OC)c(c(c2)OC)OC)c2c(C1O)cc1c(c2)OCO1.OCC1C(C(=O)O)C(c2cc(OC)c(c(c2)OC)OC)c2c(C1O)cc1c(c2)OCO1.COc1c(OC)cc(cc1OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O.COc1c(OC)cc(cc1OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O

Isomeric Smiles

COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3c(OCO3)cc12.COc1cc(cc(OC)c1OC)C1C2C(COC2=O)C(O)c2cc3c(OCO3)cc12.COc1cc(cc(OC)c1OC)C1C(C(CO)C(O)c2cc3c(OCO3)cc12)C(=O)O.COc1cc(cc(OC)c1OC)C1C(C(CO)C(O)c2cc3c(OCO3)cc12)C(=O)O

计算属性

JChem

Acid pKa

3.5599616

质子受体

质子供体

LogD (pH = 5.5)

-0.97563237

LogD (pH = 7.4)

-2.3982692

Log P

0.9583272

摩尔折射率

107.3972

极化性

42.137493

极化表面积

123.91

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标准名

bis(16-hydroxy-10-(3,4,5-trimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one); bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid)

IUPAC传统名

bis(8-hydroxy-7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-2H,5H,6H,7H,8H-naphtho[2,3-d][1,3]dioxole-6-carboxylic acid); bis(picropodophyllin)

别名

PODOPHYLLIN

名称和标识

数据登录号

CAS号

9000-55-9

PubChem SID

162096040

PubChem CID

11979494