[(1R,2R,3aR,4R,5R,6E,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
[(1R,2R,3aR,4R,5R,6E,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate · CAS 210108-87-5
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- [(1R,2R,3aR,4R,5R,6E,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
- CAS
- 210108-87-5
- CID
- 91895319
- IUPAC 名称
- [(1R,2R,3aR,4R,5R,6E,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
名称与编号
- 中文名
- 暂无
- 中文别名
- 暂无
- 英文名
- [(1R,2R,3aR,4R,5R,6E,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
- CAS
- 210108-87-5
- CID
- 91895319
- IUPAC 名称
- [(1R,2R,3aR,4R,5R,6E,9S,10S,11S,13R,13aS)-2,4,13-triacetyloxy-1-benzoyloxy-3a,10-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-11-(2-methylpropanoyloxy)-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
分子属性
- 分子式
- C43H53NO14
- 分子量
- 807.9 g/mol
- 精确质量
- 807.34660536 Da
- 单同位素质量
- 807.34660536 Da
- XLogP
- 4.8
- 极性表面积
- 211 Ų
- 氢键供体
- 2
- 氢键受体
- 15
- 可旋转键
- 15
- 重原子数
- 58
- 净电荷
- 0
- 结构复杂度
- 1580
结构标识
- InChIKey
- HCOFSOQJSKXVMH-RMZVVWIHSA-N
- SMILES
- C[C@@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C(C)C)O)OC(=O)C4=CN=CC=C4)(C)C
- InChI
- InChI=1S/C43H53NO14/c1-23(2)38(49)55-34-25(4)33(53-26(5)45)31-36(56-39(50)29-15-12-11-13-16-29)42(10,58-28(7)47)22-43(31,52)35(54-27(6)46)24(3)18-19-41(8,9)37(32(34)48)57-40(51)30-17-14-20-44-21-30/h11-21,23-24,31-37,48,52H,4,22H2,1-3,5-10H3/b19-18+/t24-,31+,32-,33+,34+,35-,36-,37-,42-,43-/m1/s1