(1S,3R,7R,8S,8aR)-4,6-Dihydroxy-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
(1S,3R,7R,8S,8aR)-4,6-Dihydroxy-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate · CAS 159143-77-8
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (1S,3R,7R,8S,8aR)-4,6-Dihydroxy-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
- CAS
- 159143-77-8
- CID
- 71316234
- IUPAC 名称
- [(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- (1S,3R,7R,8S,8aR)-4,6-Dihydroxy-8-{2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylbutanoate
- CAS
- 159143-77-8
- CID
- 71316234
- IUPAC 名称
- [(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-dimethylbutanoate
分子属性
- 分子式
- C25H40O7
- 分子量
- 452.6 g/mol
- 精确质量
- 452.27740361 Da
- 单同位素质量
- 452.27740361 Da
- XLogP
- 2.6
- 极性表面积
- 113 Ų
- 氢键供体
- 3
- 氢键受体
- 7
- 可旋转键
- 7
- 重原子数
- 32
- 净电荷
- 0
- 结构复杂度
- 730
结构标识
- InChIKey
- MRCKOKWQDZYFLT-GBCWWPGNSA-N
- SMILES
- CCC(C)(C)C(=O)O[C@H]1C[C@H](C(C2=CC([C@@H]([C@@H]([C@@H]12)CCC3C[C@H](CC(=O)O3)O)C)O)O)C
- InChI
- InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16?,17+,19?,20+,22-,23?/m1/s1