鹦嘴鱼毒素
Scaritoxin · CAS 66231-73-0
- 中文名
- 鹦嘴鱼毒素
- 中文别名
- 暂无
- 英文名
- Scaritoxin
- CAS
- 66231-73-0
- CID
- 6437372
- IUPAC 名称
- (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45S,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
名称与编号
- 中文名
- 鹦嘴鱼毒素
- 中文别名
- 暂无
- 英文名
- Scaritoxin
- CAS
- 66231-73-0
- CID
- 6437372
- IUPAC 名称
- (1R,3S,6R,8S,10R,12S,16R,18R,19R,20S,22R,25S,27R,29E,32S,34R,36S,38R,40S,42R,43S,44S,45S,47S,48S,49S,50R,52S,54R,56R,58S,59R)-16-[(1E)-buta-1,3-dienyl]-43,44,49,54,58-pentamethylspiro[2,7,11,17,21,26,33,37,41,46,51,57-dodecaoxadodecacyclo[30.28.0.03,27.06,25.08,22.010,20.012,18.034,58.036,56.038,52.040,50.042,47]hexaconta-4,14,23,29-tetraene-45,2'-oxolane]-19,48,59-triol
分子属性
- 分子式
- C60H84O16
- 分子量
- 1061.3 g/mol
- 精确质量
- 1060.57593659 Da
- 单同位素质量
- 1060.57593659 Da
- XLogP
- 5.7
- 极性表面积
- 181 Ų
- 氢键供体
- 3
- 氢键受体
- 16
- 可旋转键
- 2
- 重原子数
- 76
- 净电荷
- 0
- 结构复杂度
- 2240
结构标识
- InChIKey
- QFYRPKKCVYDHFZ-FKFYNGSCSA-N
- SMILES
- C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@H]4[C@H](O3)[C@H]([C@@H]([C@@]5(O4)CCCO5)C)C)O)C)O[C@H]6C[C@@H]7[C@]([C@@H](C[C@@H]8[C@@H](O7)C/C=C/C[C@@H]9[C@@H](O8)C=C[C@@H]2[C@@H](O9)C=C[C@@H]3[C@@H](O2)C[C@@H]2[C@@H](O3)[C@@H]([C@@H]3[C@@H](O2)CC=C[C@@H](O3)/C=C/C=C)O)O)(O[C@@H]6C1)C
- InChI
- InChI=1S/C60H84O16/c1-7-8-13-34-14-11-17-41-56(65-34)53(63)57-49(69-41)26-43-40(72-57)21-20-38-39(67-43)19-18-37-35(66-38)15-9-10-16-36-45(68-37)28-50(61)59(6)51(71-36)29-46-47(75-59)25-30(2)24-42-44(70-46)27-48-54(73-42)32(4)52(62)58-55(74-48)31(3)33(5)60(76-58)22-12-23-64-60/h7-11,13-14,18-21,30-58,61-63H,1,12,15-17,22-29H2,2-6H3/b10-9+,13-8+/t30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,40-,41+,42+,43+,44-,45-,46+,47-,48+,49-,50-,51-,52+,53-,54-,55-,56+,57-,58+,59+,60+/m1/s1