Tubuloside A
Tubuloside A · CAS 112516-05-9
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Tubuloside A
- CAS
- 112516-05-9
- CID
- 21637830
- IUPAC 名称
- [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- Tubuloside A
- CAS
- 112516-05-9
- CID
- 21637830
- IUPAC 名称
- [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
分子属性
- 分子式
- C37H48O21
- 分子量
- 828.8 g/mol
- 精确质量
- 828.26880854 Da
- 单同位素质量
- 828.26880854 Da
- XLogP
- -1.5
- 极性表面积
- 331 Ų
- 氢键供体
- 11
- 氢键受体
- 21
- 可旋转键
- 16
- 重原子数
- 58
- 净电荷
- 0
- 结构复杂度
- 1340
结构标识
- InChIKey
- KZLDMAIXPXOZCX-BBQAUMBQSA-N
- SMILES
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O
- InChI
- InChI=1S/C37H48O21/c1-15-26(45)28(47)31(50)36(53-15)58-33-32(57-25(44)8-5-17-3-6-19(40)21(42)11-17)24(14-52-35-30(49)29(48)27(46)23(13-38)55-35)56-37(34(33)54-16(2)39)51-10-9-18-4-7-20(41)22(43)12-18/h3-8,11-12,15,23-24,26-38,40-43,45-50H,9-10,13-14H2,1-2H3/b8-5+/t15-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33-,34+,35+,36-,37+/m0/s1