152135-62-1 (苯甲酸,2-[(2-氨基苯甲酰基)氨基],(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(乙酰氧基)甲基]-1a,2,5,5a,6,9,10,10a-八氢-5a,6-二羟基-1,1,7,9-四甲基-11-氧代-1H-2,8a-甲基环戊并[a]环丙烷[e]环癸烯-5-基酯(9CI),Benzoic acid,2-[(2-aminobenzoyl)amino]-,(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a,6-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-ylester (9CI))

CAS号:
152135-62-1
中文名称:
苯甲酸,2-[(2-氨基苯甲酰基)氨基],(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(乙酰氧基)甲基]-1a,2,5,5a,6,9,10,10a-八氢-5a,6-二羟基-1,1,7,9-四甲基-11-氧代-1H-2,8a-甲基环戊并[a]环丙烷[e]环癸烯-5-基酯(9CI)
英文名称:
Benzoic acid,2-[(2-aminobenzoyl)amino]-,(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a,6-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-ylester (9CI)
分子式:
C36H40N2O8
分子量:
628.711410522461

苯甲酸,2-[(2-氨基苯甲酰基)氨基],(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(乙酰氧基)甲基]-1a,2,5,5a,6,9,10,10a-八氢-5a,6-二羟基-1,1,7,9-四甲基-11-氧代-1H-2,8a-甲基环戊并[a]环丙烷[e]环癸烯-5-基酯(9CI)(152135-62-1)名称与标识符

名称

英文别名:
Benzoic acid,2-[(2-aminobenzoyl)amino]-,(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a,6-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-ylester (9CI);Benzoic acid,2-[(2-aminobenzoyl)amino]-,(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5;Benzoic acid,2-[(2-aminobenzoyl)amino]-,(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a,6-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclop;1H-2,8a-Methanocyclopenta[a]cyclopropa[e]cyclodecene, benzoic acid deriv.;Benzoicacid, 2-[(2-aminobenzoyl)amino]-,4-[(acetyloxy)methyl]-1a,2,5,5a,6,9,10,10a-octahydro-5a,6-dihydroxy-1,1,7,9-tetramethyl-11-oxo-1H-2,8a-methanocyclopenta[a]cyclopropa[e]cyclodecen-5-ylester, [1aR-(1aa,2b,5b,5ab,6b,8aa,9a,10aa)]-;Milliamine M;CID 102403457;

标识符

InChIKey:
LVSXYLAGPCBUBE-CWAHFJEMSA-N
Inchi:
1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)31(36(35,44)29(18)40)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24-,25-,28+,29+,31-,35?,36+/m1/s1
SMILES:
O[C@]12[C@H](C(C)=CC31C([C@H](C=C(COC(C)=O)[C@H]2OC(C1=CC=CC=C1NC(C1C=CC=CC=1N)=O)=O)[C@@H]1C(C)(C)[C@@H]1C[C@H]3C)=O)O

苯甲酸,2-[(2-氨基苯甲酰基)氨基],(1aR,2R,5R,5aR,6S,8aS,9R,10aR)-4-[(乙酰氧基)甲基]-1a,2,5,5a,6,9,10,10a-八氢-5a,6-二羟基-1,1,7,9-四甲基-11-氧代-1H-2,8a-甲基环戊并[a]环丙烷[e]环癸烯-5-基酯(9CI)(152135-62-1)物化性质

计算特性

  • 精确分子量 : 628.278
  • 氢键供体数量 : 4
  • 氢键受体数量 : 9
  • 可旋转化学键数量 : 8
  • 同位素质量 : 628.278
  • 重原子数量 : 46
  • 复杂度 : 1350
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 不确定原子立构中心数量 : 1
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 拓扑分子极性表面积 : 165