11-Oxomogroside IV
11-Oxomogroside IV · CAS 2096516-32-2
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 11-Oxomogroside IV
- CAS
- 2096516-32-2
- CID
- 145874200
- IUPAC 名称
- (3S,8R,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- 11-Oxomogroside IV
- CAS
- 2096516-32-2
- CID
- 145874200
- IUPAC 名称
- (3S,8R,9R,10R,13R,14S,17R)-17-[(2R,5R)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-6-methylheptan-2-yl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
分子属性
- 分子式
- C54H90O24
- 分子量
- 1123.3 g/mol
- 精确质量
- 1122.58220373 Da
- 单同位素质量
- 1122.58220373 Da
- XLogP
- -1.9
- 极性表面积
- 394 Ų
- 氢键供体
- 15
- 氢键受体
- 24
- 可旋转键
- 17
- 重原子数
- 78
- 净电荷
- 0
- 结构复杂度
- 2080
结构标识
- InChIKey
- YWAKRLANXLYUMX-BXUGAXFMSA-N
- SMILES
- C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(CC(=O)[C@@]5([C@@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C)C)C
- InChI
- InChI=1S/C54H90O24/c1-22(9-13-33(51(4,5)70)77-49-45(41(66)36(61)28(20-57)74-49)78-48-44(69)39(64)35(60)27(19-56)73-48)23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)40(65)37(62)29(75-47)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-30,32-49,55-57,59-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1