b-D-吡喃葡萄糖苷,(3b,16b,20S)-16-羟基-20-[(2S,5R)-5-羟基-1,5-二甲基-2-哌啶基]孕-5-烯-3-基(9CI) | 131984-90-2
b-D-吡喃葡萄糖苷,(3b,16b,20S)-16-羟基-20-[(2S,5R)-5-羟基-1,5-二甲基-2-哌啶基]孕-5-烯-3-基(9CI)
b-D-Glucopyranoside, (3b,16b,20S)-16-hydroxy-20-[(2S,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]pregn-5-en-3-yl(9CI)
131984-90-2
C34H57NO8
607.81828
名称和标识符
InChIKey |
CXACCEOTKMZDPQ-UHFFFAOYSA-N |
Inchi |
InChI=1S/C34H57NO8/c1-18(24-10-11-32(2,41)17-35(24)5)27-25(37)15-23-21-7-6-19-14-20(8-12-33(19,3)22(21)9-13-34(23,27)4)42-31-30(40)29(39)28(38)26(16-36)43-31/h6,18,20-31,36-41H,7-17H2,1-5H3 |
SMILES |
OCC1OC(OC2CCC3(C4CCC5(C(C(CC5C4CC=C3C2)O)C(C2CCC(C)(O)CN2C)C)C)C)C(O)C(O)C1O |
别名信息
- 英文别名 -
- b-D-Glucopyranoside, (3b,16b,20S)-16-hydroxy-20-[(2S,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]pregn-5-en-3-yl(9CI)
- b-D-Glucopyranoside, (3b,16b,20S)-16-hydroxy-20-[(2S,5R)-5-hydroxy-1,5-dimethyl-2-piperidinyl]...
- pingbeininoside
- (9xi,16alpha,17beta)-16-hydroxy-17-{(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl}androst-5-en-3-yl beta-D-glucopyranoside
- beta-D-Glucopyranoside, (3beta,16beta,25beta)-16,25-dihydroxy-28-methyl-16,28-secosolanid-5-en-3-yl
- 16-Hydroxy-20-(5-hydroxy-1,5-dimethylpiperidin-2-yl)pregn-5-en-3-yl hexopyranoside
- 16-Hydroxy-20-(5-hydroxy-1,5-dimethylpiperidin-2-yl)pregn-5-en-3-yl hexopyranoside
- (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- (2R,3R,4S,5S,6R)-2-[[(8S,10R,13S,14S,16R,17R)-16-hydroxy-17-[(1S)-1-[(2R)-5-hydroxy-1,5-dimethylpiperidin-2-yl]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
- (-)-Pingbeininoside
- (-)-Pingbeininoside
- 131984-90-2
- 131984-90-2
- Pingbeininoside
- Pingbeininoside
- DTXSID80927488
- DTXSID80927488
物化性质
实验特性
PSA |
143.08 |
折射率 |
1.603 |
沸点 |
739.5°Cat760mmHg |
闪点 |
401°C |
密度 |
1.27 |
计算特性
精确分子量 |
607.40861 |
氢键供体数量 |
6 |
氢键受体数量 |
9 |
可旋转化学键数量 |
5 |
同位素质量 |
607.408418 |
重原子数量 |
43 |
复杂度 |
1060 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
13 |
不确定原子立构中心数量 |
3 |
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) |
2.8 |
拓扑分子极性表面积 |
143 |