CAS 473-98-3|(1R,3AS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,1 1a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-ol|betulin|(1R,2R,5S,8R,9R,10R,13R,14R,1...

基本信息

化学结构

分子式

C₃₀H₅₀O₂

分子量

442.7168

精确质量

442.38108084

电荷

InChI

InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

InChIKey

FVWJYYTZTCVBKE-ROUWMTJPSA-N

Canonic Smiles

OC[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3(C)C)O)C(=C)C

Isomeric Smiles

[C@H]12[C@@](CC[C@]3([C@@]4(CC[C@H]5C([C@H](CC[C@@]5([C@H]4CC[C@H]13)C)O)(C)C)C)C)(CC[C@H]2C(=C)C)CO

计算属性

JChem

Acid pKa

18.849607

质子受体

质子供体

LogD (pH = 5.5)

6.1672754

LogD (pH = 7.4)

6.1672754

Log P

6.1672754

摩尔折射率

132.683

极化性

53.36447

极化表面积

40.46

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

别名

(1R,3AS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(Hydroxymethyl)-5a,5b,8,8,1 1a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-9-olLup-20(29)-ene-3β, 28-diolBETULIN白桦脂醇Betulin桦木脑Lup-20(29)-ene-3b,28-diolLup-20(29)-ene-3β,28-diol20(29)-Lupene-3,28-diol

IUPAC传统名

betulin

IUPAC标准名

(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-ol (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0?,??.0?,?.0??,??]henicosan-17-ol (1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-5-(hydroxymethyl)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

名称和标识

数据登录号

CAS号

EC号

PubChem SID

MDL号

PubChem CID