(4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid|(4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-...

基本信息

化学结构

分子式

C₃₀H₄₈O₃

分子量

456.70032

精确质量

456.3603454

电荷

InChI

InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21?,22?,23+,27-,28+,29+,30-/m0/s1

InChIKey

MIJYXULNPSFWEK-MTGKVMAVSA-N

Canonic Smiles

O[C@@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C

Isomeric Smiles

[C@]12(C(=CCC3[C@]1(CCC1[C@@]3(CC[C@H](C1(C)C)O)C)C)[C@H]1[C@@](C(=O)O)(CC2)CCC(C1)(C)C)C

计算属性

JChem

Acid pKa

4.7442603

质子受体

质子供体

LogD (pH = 5.5)

5.7696033

LogD (pH = 7.4)

3.992649

Log P

6.5948334

摩尔折射率

133.6245

极化性

53.23124

极化表面积

57.53

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

(4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

IUPAC传统名

(4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

IUPAC标准名

(4aS,6aS,6bR,10R,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

名称和标识

数据登录号

PubChem CID

16394603

PubChem SID

162107838

数据登录号

化合物性质

产品相关信息

分类

Genuine Natural Compounds

化合物性质