Ergosta-2,24-dien-26-oicacid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)- | 22848-79-9
Ergosta-2,24-dien-26-oicacid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-
22848-79-9
C32H42O8
554.67108
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:Ergosta-2,24-dien-26-oicacid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-结构式
名称和标识符
InChIKey |
KKWMXUXYPBDQQX-QHYCPOAMSA-N |
Inchi |
InChI=1S/C32H42O8/c1-16-13-25(39-29(36)21(16)15-37-18(3)33)17(2)22-7-8-23-20-14-28-32(40-28)27(38-19(4)34)10-9-26(35)31(32,6)24(20)11-12-30(22,23)5/h9-10,17,20,22-25,27-28H,7-8,11-15H2,1-6H3/t17-,20-,22+,23-,24-,25+,27-,28+,30+,31-,32+/m0/s1 |
SMILES |
CC(OCC1=C(C)C[C@H]([C@H]([C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@@]65[C@H](C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)C)C)OC1=O)=O |
别名信息
- 英文别名 -
- Ergosta-2,24-dien-26-oicacid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-
- Withaferin A diacetate
- Withaferin-A diacetate
- 22848-79-9
- Cyclopenta[1,2]phenanthro[8a,9-b]oxiren-1(4H)-one, 4-(acetyloxy)-9-[(1S)-1-[(2S)-5-[(acetyloxy)methyl]-3,6-dihydro-4-methyl-6-oxo-2H-pyran-2-yl]ethyl]-5a,6,6a,6b,7,8,9,9a,10,11,11a,11b-dodecahydro-9a,11b-dimethyl-, (4S,4aS,5aR,6aS,6bS,9R,9aS,11aS,11bR...
- WITHAFERIN-A DIACETATE
- NSC 328416
- NSC328416
- Ergosta-2,24-dien-26-oic acid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, delta-lactone, (4beta,5beta,6beta,22R)-
- [(2S)-2-[(1S)-1-(acetoxy-dimethyl-oxo-[?]yl)ethyl]-4-methyl-6-oxo-2,3-dihydropyran-5-yl]methyl acetate
物化性质
计算特性
精确分子量 |
554.28796829g/mol |
氢键供体数量 |
0 |
氢键受体数量 |
8 |
可旋转化学键数量 |
7 |
同位素质量 |
554.28796829g/mol |
重原子数量 |
40 |
复杂度 |
1220 |
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) |
4.4 |
拓扑分子极性表面积 |
109Ų |
化合物详情(旧版)
SMILES
CC(=O)OCC1C(=O)O[C@H](CC=1C)[C@@H](C)[C@@H]2[C@]3(C)[C@@H](CC2)[C@H]4[C@H](CC3)[C@]5(C)[C@@]6([C@@H](OC(C)=O)C=CC5=O)[C@@H](C4)O6
Ergosta-2,24-dien-26-oicacid, 4,27-bis(acetyloxy)-5,6-epoxy-22-hydroxy-1-oxo-, d-lactone, (4b,5b,6b,22R)-推荐生产厂家