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

基本信息

化学结构

分子式

C₃₀H₄₈O₅

分子量

488.69912

精确质量

488.35017464

电荷

InChI

InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21?,22?,23+,24-,26+,27+,28-,29-,30+/m1/s1

InChIKey

JXSVIVRDWWRQRT-SVCFHXMWSA-N

Canonic Smiles

OC[C@]1(C)[C@H](O)[C@H](O)C[C@]2(C1CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C

Isomeric Smiles

C12=CCC3[C@@]4(C([C@@]([C@@H]([C@@H](C4)O)O)(CO)C)CC[C@]3([C@@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C(=O)O)C)C)C

计算属性

JChem

Acid pKa

4.7441254

质子受体

质子供体

LogD (pH = 5.5)

3.4007869

LogD (pH = 7.4)

1.6238283

Log P

4.2261305

摩尔折射率

136.8342

极化性

54.46818

极化表面积

97.99

可自由旋转的化学键

里宾斯基五规则

true

数据来源

产品目录

学术数据

数据来源

名称和标识

别名

(1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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标准名

(1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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

(1S,2R,4aS,6aS,6bR,9R,10S,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

名称和标识

数据登录号

PubChem SID

162107752

PubChem CID

16394661

数据登录号

化合物性质

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