121038-36-6 ([(E,3R,4R,5R,9S,10S)-1-[甲酰基(甲基)氨基]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-羟基-10,22-二甲氧基-11,21-二甲基-12,18-二氧代-3,7,19,27-四氧代-29,30,31-三氮杂环[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29-辛烯-20-基]-10-甲氧基-3,5,9-三甲基-6-氧代-1-烯-4-基]乙酸酯,[(E,3R,4R,5R,9S,10S)-1-[Formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate)

CAS号:
121038-36-6
中文名称:
[(E,3R,4R,5R,9S,10S)-1-[甲酰基(甲基)氨基]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-羟基-10,22-二甲氧基-11,21-二甲基-12,18-二氧代-3,7,19,27-四氧代-29,30,31-三氮杂环[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29-辛烯-20-基]-10-甲氧基-3,5,9-三甲基-6-氧代-1-烯-4-基]乙酸酯
英文名称:
[(E,3R,4R,5R,9S,10S)-1-[Formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate
分子式:
C47H64N4O14
分子量:
909.029474258423

[(E,3R,4R,5R,9S,10S)-1-[甲酰基(甲基)氨基]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-羟基-10,22-二甲氧基-11,21-二甲基-12,18-二氧代-3,7,19,27-四氧代-29,30,31-三氮杂环[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29-辛烯-20-基]-10-甲氧基-3,5,9-三甲基-6-氧代-1-烯-4-基]乙酸酯(121038-36-6)名称与标识符

名称

英文别名:
Formamide,N-[(1E,3R,4R,5R,9S,10S)-4-(acetyloxy)-11-[(10S,11R,16S,20S,21R,22S)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,13,24,26(29),28-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxo-1-undecen-1-yl]-N-methyl-;(-)-Mycalolide A;3,7,19,27-;Formamide,N-[(1E,3R,4R,5R,9S,10S)-4-(acetyloxy)-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-2(31),4,6(30),8,13,24,26(29),28-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxo-1-undecenyl]-N-methyl-(9CI);Kabiramide C,4-O-acetyl-21-O-de(aminocarbonyl)-23,24-didehydro-23-demethyl-4-O-demethyl-25-deoxy-25-oxo-;Mycalolide A;(1E,3R,4R,5R,9S,10S,12S,13R,14S,16E,21S,23E,26R,27S)-4-O-Acetyl-21-O-de(aminocarbonyl)-23,24-didehydro-39,46-dinor-25-deoxy-25-oxokabiramide C;[(E,3R,4R,5R,9S,10S)-1-[Formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-;[(E,3R,4R,5R,9S,10S)-1-[Formyl(methyl)amino]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-hydroxy-10,22-dimethoxy-11,21-dimethyl-12,18-dioxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29)-octaen-20-yl]-10-methoxy-3,5,9-trimethyl-6-oxoundec-1-en-4-yl] acetate;121038-36-6;Muscoride A;

标识符

InChIKey:
SZQYPBVSIIOBCT-BGPSBVJGSA-N
Inchi:
1S/C47H64N4O14/c1-27(17-18-38(56)29(3)44(64-32(6)53)28(2)19-20-51(7)26-52)40(59-9)22-41-31(5)39(58-8)15-12-16-42-48-35(24-61-42)46-50-36(25-63-46)47-49-34(23-62-47)45(60-10)30(4)37(55)14-11-13-33(54)21-43(57)65-41/h11-12,14,16,19-20,23-31,33,39-41,44-45,54H,13,15,17-18,21-22H2,1-10H3/b14-11+,16-12+,20-19+/t27-,28+,29-,30-,31+,33-,39-,40-,41-,44+,45-/m0/s1
SMILES:
O1C(C[C@H](CC=CC([C@H](C)[C@@H](C2=COC(C3=COC(C4=COC(C=CC[C@@H]([C@@H](C)[C@@H]1C[C@@H]([C@@H](C)CCC([C@H](C)[C@@H]([C@@H](/C=C/N(C=O)C)C)OC(C)=O)=O)OC)OC)=N4)=N3)=N2)OC)=O)O)=O |t:5,23|

[(E,3R,4R,5R,9S,10S)-1-[甲酰基(甲基)氨基]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-羟基-10,22-二甲氧基-11,21-二甲基-12,18-二氧代-3,7,19,27-四氧代-29,30,31-三氮杂环[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29-辛烯-20-基]-10-甲氧基-3,5,9-三甲基-6-氧代-1-烯-4-基]乙酸酯(121038-36-6)物化性质

计算特性

  • 精确分子量 : 908.44190273g/mol
  • 氢键供体数量 : 1
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 16
  • 同位素质量 : 908.44190273g/mol
  • 重原子数量 : 65
  • 复杂度 : 1630
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 11
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 3
  • 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) : 2.429
  • 拓扑分子极性表面积 : 233

[(E,3R,4R,5R,9S,10S)-1-[甲酰基(甲基)氨基]-11-[(10S,11R,13E,16S,20S,21R,22S,24E)-16-羟基-10,22-二甲氧基-11,21-二甲基-12,18-二氧代-3,7,19,27-四氧代-29,30,31-三氮杂环[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,13,24,26(29-辛烯-20-基]-10-甲氧基-3,5,9-三甲基-6-氧代-1-烯-4-基]乙酸酯(121038-36-6)相关文献