11011-38-4 (子囊霉素,Ascomycin)

CAS号:
11011-38-4
中文名称:
子囊霉素
英文名称:
Ascomycin
分子式:
C43H69NO12
分子量:
792.02

子囊霉素(11011-38-4)名称与标识符

名称

中文别名:
长川霉素;子囊霉素;丁基苯;紫囊霉素;长川霉素,子囊霉素;子囊霉素;Ascomycin;ASCOMYCIN;子囊霉素;子囊霉素; ASCOMYCIN;ASCOMYCIN子囊霉素;子囊霉素 ASCOMYCIN;
英文别名:
Ascomycin;AAG;FK-520;FR-900520;IMMUNOMYCIN;ASCOMYCIN, STREPTOMYCES HYGROSCOPICUS;ASCOMYCIN, STREPTOMYCES HYGROSCOPICUS VAR ASCOMYCETICUS;12,18-tetramethyl-,(3s-(3r*(e(1s*,3s*,4s*)),4s*,19s*,26ar*))--10;8-ethyl-3-(2-(4-hydroxy-3-methoxycyclohexyl)-1-methylethenyl)-14,16-dimethoxy;(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-1;(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-8-Ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone;CGTHBA;Nsc106410;Aids093221;Aids-093221;RP23-177M10.6;11011-38-4;15,19-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosine-1,7,20,21(4H,23H)-tetrone, 8-ethyl-5,6,8,11,12,13,14,15,16,17,18,19,24,25,26,26a-hexadecahydro-5,19-dihydroxy-3-[(1E)-2-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-, (3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-;AKOS015895945;ethyl-dihydroxy-[(E)-2-[(1S,3R,4S)-4-hydroxy-3-methoxy-cyclohexyl]-1-methyl-vinyl]-dimethoxy-tetramethyl-[?]tetrone;(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-17-Ethyl-1,14-dihydroxy-12-[(E)-1-[(1S,3R,4S)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo-[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1, 14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclo-hexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,-27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23, 25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa -4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;Ascomycin (Immunomycin,FK-520);17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy -3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy -13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo-[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,-10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo [22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl -11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclo-hexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]-octacos-18-ene-2,3,10,16-tetraone;17-ETHYL-1,14-DIHYDROXY-12-[1-(4-HYDROXY-3-METHOXYCYCLOHEXYL)PROP-1-EN-2-YL]-23,25-DIMETHOXY-13,19,21,27-TETRAMETHYL-11,28-DIOXA-4-AZATRICYCLO[22.3.1.0?,?]OCTACOS-18-ENE-2,3,10,16-TETRONE;104987-12-4;1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxycyclohexyl)-1-methylvinyl]-23,25-dimethoxy-17-ethyl-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo [22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;ZDQSOHOQTUFQEM-UHFFFAOYSA-N;17-Ethyl-1,14-dihydroxy-12-[2-(4-hydroxy-3-methoxycyclo hexyl)-1-methylvinyl)-23,25-dimethoxy-13,19,21,27-tetra methyl-11,28-dioxa-4-azatricyclo(22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25 -dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18ene-2,3,10,16-tetraone;BCP28504;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl] -23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]-octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1, 14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1 '-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene2,3,10,16-tetraone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9 ]octacos-18-ene-2,3,10,16-tetrone;17-ethyl-1,14-dihydroxy-12-[2'-(4'-hydroxy-3'-methoxycyclohexyl)-1'-methylvinyl]-23,25-dimethoxy-13,19,21,27-tetramethyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetraone;

标识符

MDL:
MFCD06198665
InChIKey:
ZDQSOHOQTUFQEM-NGCCVILYSA-N
Inchi:
InChI=1S/C43H69NO12/c1-10-30-18-24(2)17-25(3)19-36(53-8)39-37(54-9)21-27(5)43(51,56-39)40(48)41(49)44-16-12-11-13-31(44)42(50)55-38(28(6)33(46)23-34(30)47)26(4)20-29-14-15-32(45)35(22-29)52-7/h18,20,25,27-33,35-39,45-46,51H,10-17,19,21-23H2,1-9H3/b24-18+,26-20-
SMILES:
O1C2(C(C(N3CCCCC3C(=O)OC(/C(/C)=C\C3CCC(C(C3)OC)O)C(C)C(CC(C(CC)C=C(C)CC(C)CC(C1C(CC2C)OC)OC)=O)O)=O)=O)O |c:36|

子囊霉素(11011-38-4)物化性质

实验特性

  • LogP : 4.41080
  • PSA : 178.36000
  • 折射率 : 1.543
  • 沸点 : 868.3 °C at 760 mmHg
  • 熔点 : 156 -161 oC
  • 闪点 : 478.9 °C
  • 颜色与性状 : 无可用
  • 溶解性 : 无可用
  • 密度 : 1.19

计算特性

  • 精确分子量 : 791.48200
  • 氢键供体数量 : 3
  • 氢键受体数量 : 12
  • 可旋转化学键数量 : 6
  • 同位素质量 : 791.48197664 g/mol
  • 重原子数量 : 56
  • 复杂度 : 1430
  • 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 : 14
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 2
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 无
  • 互变异构体数量 : 5
  • 表面电荷 : 0
  • 拓扑分子极性表面积 : 178Ų
  • 分子量 : 792.0

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