17819-76-0 (( )

结构式:
CAS号:
17819-76-0
英文名称:
 
分子式:
C27H37NO7
分子量:
487.585188627243
植物源:

 (17819-76-0)名称与标识符

名称

英文别名:
YUZURIMINE;4H-1,6-Methanopentaleno(1',6':2,3,4)cyclohept(1,2-g)indole-11-carboxylic acid, 5-(acetyloxy)-5a-((acetyloxy)methyl)-2,3,3a,5,5a,6,7,8,9,10,10a,11,12,12b-tetradecahydro-12b-hydroxy-3-methyl-, methyl ester, (1R-(1alpha,3beta,3abeta,5alpha,5abeta,6alpha,10abeta,11alpha,12aR*,12bbeta))-;AGN-PC-00J0RA;NSC299118;Macrodaphnidine;UNII-2DV82V7K7D;NSC-299118;17819-76-0;4H-1,6-METHANOPENTALENO(1',6':2,3,4)CYCLOHEPT(1,2-G)INDOLE-11-CARBOXYLIC ACID, 5-(ACETYLOXY)-5A-((ACETYLOXY)METHYL)-2,3,3A,5,5A,6,7,8,9,10,10A,11,12,12B-TETRADECAHYDRO-12B-HYDROXY-3-METHYL-, METHYL ESTER, (1R-(1.ALPHA.,3.BETA.,3A.BETA.,5.ALPHA.,5A.BETA.,6.ALPHA.,10A.BETA.,11.ALPHA.,12AR*,12B.BETA.))-;NSC 299118;Macrodaphnidin;4H-1,6-METHANOCYCLOPENT(1,8)AZULENO(4,3A-G)INDOLE-11-CARBOXYLIC ACID, 5-(ACETYLOXY)-5A-((ACETYLOXY)METHYL)-2,3,3A,5,5A,6,7,8,9,10,10A,11,12,12B-TETRADECAHYDRO-12B-HYDROXY-3-METHYL-, METHYL ESTER, (3S,3AR,5R,5AS,6S,10AR,11R,12AR,12BR)-;2DV82V7K7D;Methyl 5-(acetyloxy)-5a-[(acetyloxy)methyl]-12b-hydroxy-3-methyl-2,3,3a,5,5a,6,7,8,9,10,10a,11,12,12b-tetradecahydro-4H-1,6-methanocyclopenta[1,8]azuleno[4,3a-g]indole-11-carboxylate;Methyl 17-acetyloxy-18-(acetyloxymethyl)-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.11,4.010,18.015,19.07,20]icos-7(20)-ene-3-carboxylate;DTXSID60939049;CHEMBL1998615;AKOS040752911;CHEMBL2063000;methyl rel-(3R,6R,10aS,11S,12aS)- 5-acetoxy-5a-acetoxymethyl-12b-hydroxy-3-methyl- 2,3,3a,5,5a,6,7,8,9,10,10a,11,12,12b-tetradecahydro-4H-1,6- methanocyclopenta[1,8]azuleno[4,3-a-g]indole-11-carboxylate;

标识符

InChIKey:
PCARXYHNISKVGD-UHFFFAOYSA-N
Inchi:
1S/C27H37NO7/c1-14-11-28-12-18-7-5-17-6-8-19-20(24(31)33-4)10-26(23(17)19)25(18,13-34-15(2)29)22(35-16(3)30)9-21(14)27(26,28)32/h14,18-22,32H,5-13H2,1-4H3
SMILES:
OC12C3C(C)CN1CC1CCC4CCC5C(C(=O)OC)CC2(C5=4)C1(COC(C)=O)C(C3)OC(C)=O

 (17819-76-0)物化性质

实验特性

  • LogP : 2.37520
  • PSA : 102.37000

计算特性

  • 精确分子量 : 487.25700
  • 氢键供体数量 : 1
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 7
  • 同位素质量 : 487.25700252g/mol
  • 重原子数量 : 35
  • 复杂度 : 1020
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 9
  • 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
  • 疏水参数计算参考值(XlogP) : 1.5
  • 拓扑分子极性表面积 : 102Ų

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