款冬二醇 | 20554-95-4
款冬二醇
Faradiol
20554-95-4
C30H50O2
442.7168
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:款冬二醇结构式
名称和标识符
InChIKey |
BNHIQKVOPNHQKO-ZPWDLUOLSA-N |
Inchi |
1S/C30H50O2/c1-18-11-14-28(6)24(32)17-30(8)20(25(28)19(18)2)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h11,19-25,31-32H,9-10,12-17H2,1-8H3/t19-,20-,21+,22-,23+,24+,25+,27+,28-,29-,30-/m1/s1 |
SMILES |
O([H])[C@]1([H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2(C([H])([H])[H])C1([H])[H])O[H] |
别名信息
- 英文别名 -
- Urs-20-ene-3,16-diol,(3b,16b,18a,19a)-
- (3S,4aR,6aR,6bR,8S,8aS,12S,12aS,12bR,14bR)-4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,12,12a,12b,13,14,14a,14b-eicosahydro-picene-3,8-diol
- FARADIOL
- NSC705534
- NCI60_037645
- (3S,4Ar,6aR,6aR,6bR,8S,8aS,12S,12aS,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9
- Faradiol
- (3beta,12beta,18alpha,19alpha)-Urs-20-ene-3,12-diol
- Urs-20-ene-3,12-diol, (3beta,12beta,18alpha,19alpha)-
- 20554-95-4
- (3S, 4aR, 6aR, 6aR, 6bR, 8S, 8aS, 12S, 12aR, 14aR, 14bR)-4, 4, 6a, 6b, 8a, 11, 12, 14b-octamethyl-2, 3, 4a, 5, 6, 6a, 7, 8, 9, 12, 12a, 13, 14, 14a-tetradecahydro-1H-picene-3, 8-diol
- UNII-O62AJZ9VME
- Q27285378
- URS-20-ENE-3,16-DIOL, (3beta,16beta,18alpha,19alpha)-
- O62AJZ9VME
- 16beta-HYDROXYPSEUDOTARAXASTEROL
- CS-0081258
- HY-121225
- URS-20-ENE-3,12-DIOL, (3.BETA.,12.BETA.,18.ALPHA.,19.ALPHA.)-
- Urs-20-ene-3,16-diol, (3.beta.,16.beta.,18.alpha.,19.alpha.)-
- 16.BETA.-HYDROXYPSEUDOTARAXASTEROL
- (3.BETA.,12.BETA.,18.ALPHA.,19.ALPHA.)-URS-20-ENE-3,12-DIOL
- 18alpha,19betaH-Urs-20-ene-3beta,16beta-diol
- 18.ALPHA.,19.BETA.H-URS-20-ENE-3.BETA.,16.BETA.-DIOL
- (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
- CHEBI:191989
- Isoarnidendiol
- Urs-20-ene-3,16-diol #
- Urs-20-ene-3,16-diol, (3.beta.,16.alpha.,18.alpha.,19.alpha.)-
- 4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
- BNHIQKVOPNHQKO-UHFFFAOYSA-N
- DTXSID00942739
- (3S,4aR,6aR,6aR,6bR,8S,8aS,12S,12aS,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
- Urs-20-ene-3,16-diolato
- 16?-Hydroxypseudotaraxasterol
- 16?-Hydroxypseudotaraxasterol
物化性质
实验特性
折射率 |
1.523 |
沸点 |
517.8°Cat760mmHg |
闪点 |
208.5°C |
颜色与性状 |
Powder |
密度 |
1.013 |
计算特性
精确分子量 |
442.381 |
氢键供体数量 |
2 |
氢键受体数量 |
2 |
可旋转化学键数量 |
0 |
同位素质量 |
442.381 |
重原子数量 |
32 |
复杂度 |
814 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
11 |
不确定原子立构中心数量 |
0 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
7.5 |
拓扑分子极性表面积 |
40.5 |
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