58005-25-7 (Aspidospermidine-15-乙酸,4-(乙酰氧基)-6,7-二氢-a-[[(3R,5R,6R,12R)-12-乙基-1,2,4,5,6,7-六氢-12-羟基-3,6-乙醇-3H-偶氮基[5,4-b]吲哚-5-基]亚甲基]-3-羟基-16-甲氧基-3-(甲氧基羰基)-1-甲基,甲酯,(aZ,2b,3b,4b,5a,12R,19a)-(9CI),Aspidospermidine-15-aceticacid, 4-(acetyloxy)-6,7-didehydro-a-[[(3R,5R,6R,12R)-12-ethyl-1,2,4,5,6,7-hexahydro-12-hydroxy-3,6-ethano-3H-azocino[5,4-b]indol-5-yl]methylene]-3-hydroxy-16-methoxy-3-(methoxycarbonyl)-1-methyl-,methyl ester, (aZ,2b,3b,4b,5a,12R,19a)- (9CI))

CAS号:
58005-25-7
中文名称:
Aspidospermidine-15-乙酸,4-(乙酰氧基)-6,7-二氢-a-[[(3R,5R,6R,12R)-12-乙基-1,2,4,5,6,7-六氢-12-羟基-3,6-乙醇-3H-偶氮基[5,4-b]吲哚-5-基]亚甲基]-3-羟基-16-甲氧基-3-(甲氧基羰基)-1-甲基,甲酯,(aZ,2b,3b,4b,5a,12R,19a)-(9CI)
英文名称:
Aspidospermidine-15-aceticacid, 4-(acetyloxy)-6,7-didehydro-a-[[(3R,5R,6R,12R)-12-ethyl-1,2,4,5,6,7-hexahydro-12-hydroxy-3,6-ethano-3H-azocino[5,4-b]indol-5-yl]methylene]-3-hydroxy-16-methoxy-3-(methoxycarbonyl)-1-methyl-,methyl ester, (aZ,2b,3b,4b,5a,12R,19a)- (9CI)
分子式:
C46H56N4O9
分子量:
808.958252906799

Aspidospermidine-15-乙酸,4-(乙酰氧基)-6,7-二氢-a-[[(3R,5R,6R,12R)-12-乙基-1,2,4,5,6,7-六氢-12-羟基-3,6-乙醇-3H-偶氮基[5,4-b]吲哚-5-基]亚甲基]-3-羟基-16-甲氧基-3-(甲氧基羰基)-1-甲基,甲酯,(aZ,2b,3b,4b,5a,12R,19a)-(9CI)(58005-25-7)名称与标识符

名称

英文别名:
Aspidospermidine-15-aceticacid, 4-(acetyloxy)-6,7-didehydro-a-[[(3R,5R,6R,12R)-12-ethyl-1,2,4,5,6,7-hexahydro-12-hydroxy-3,6-ethano-3H-azocino[5,4-b]indol-5-yl]methylene]-3-hydroxy-16-methoxy-3-(methoxycarbonyl)-1-methyl-,methyl ester, (aZ,2b,3b,4b,5a,12R,19a)- (9CI);CATHARANTHUS ROSEUS ALKALOID B99752 F198;roseadine;NSC-304424;Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate;58005-25-7;NSC304424;Aspidospermidine-3-carboxylic acid, 4-(acetyloxyl)-6,7-didehydro-15-(2-(12-ethyl-1,2,4,5,6,7-hexahydro-12-hydroxy-3,6-ethano-3H-azocino(5,4-b)indol-5-yl)-1-(methoxycarbonyl)ethenyl)-3-hydroxy-16-methoxy-1-methyl-, methyl ester, (2beta,3beta,4beta,5alpha,12beta,15(3R,5R,6R,12R),19alpha)-;NSC 304424;CHEMBL505476;

标识符

InChIKey:
JPJKITSCFHYWLR-YQYKVWLJSA-N
Inchi:
1S/C46H56N4O9/c1-8-43-16-12-18-50-20-17-45(39(43)50)32-22-30(35(56-5)23-34(32)48(4)40(45)46(55,42(53)58-7)41(43)59-26(3)51)31(38(52)57-6)21-27-24-49-19-15-29-28-13-10-11-14-33(28)47-37(29)36(27)44(54,9-2)25-49/h10-14,16,21-23,27,36,39-41,47,54-55H,8-9,15,17-20,24-25H2,1-7H3/b31-21-
SMILES:
O(C(C)=O)C1C(C(=O)OC)(C2C3(C4C=C(/C(/C(=O)OC)=C/C5CN6CCC7C8C=CC=CC=8NC=7C5C(CC)(C6)O)C(=CC=4N2C)OC)CCN2CC=CC1(CC)C23)O

Aspidospermidine-15-乙酸,4-(乙酰氧基)-6,7-二氢-a-[[(3R,5R,6R,12R)-12-乙基-1,2,4,5,6,7-六氢-12-羟基-3,6-乙醇-3H-偶氮基[5,4-b]吲哚-5-基]亚甲基]-3-羟基-16-甲氧基-3-(甲氧基羰基)-1-甲基,甲酯,(aZ,2b,3b,4b,5a,12R,19a)-(9CI)(58005-25-7)物化性质

实验特性

  • LogP : 4.03260
  • PSA : 154.10000
  • 折射率 : 1.679
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.38

计算特性

  • 精确分子量 : 808.405
  • 氢键供体数量 : 3
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 11
  • 同位素质量 : 808.405
  • 重原子数量 : 59
  • 复杂度 : 1740
  • 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 : 2
  • 确定化学键立构中心数量 : 1
  • 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) : 3.5
  • 拓扑分子极性表面积 : 154A^2