108351-20-8 (Mulundocandin(9CI),Mulundocandin (9CI))

CAS号:
108351-20-8
中文名称:
Mulundocandin(9CI)
英文名称:
Mulundocandin (9CI)
分子式:
C48H77N7O16
分子量:
1008.16228

Mulundocandin(9CI)(108351-20-8)名称与标识符

名称

英文别名:
Mulundocandin (9CI);Mulundocandin;Echinocandin B, 1-(4,5-dihydroxy-N-(12-methyl-1-oxotetradecyl)ornithine)-5-serine-;Echinocandin B, 1-(4,5-dihydroxy-N2-(12-methyl-1-oxotetradecyl)ornithine)-5-serine-;N-{23-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-2,11,12,15-tetrahydroxy-6-(1-hydroxyethyl)-20-(hydroxymethyl)-16-methyl-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo[2,1-c:2',1'-l][1,4,7,10,13,16]hexaazacyclohenicosin-9-yl}-12-methyltetradecanamide;LGZ0KKQ79A;108351-20-8;UNII-LGZ0KKQ79A;Q27282978;L-PROLINE, (4R,5R)-4,5-DIHYDROXY-N2-(12-METHYL-1-OXOTETRADECYL)-L-ORNITHYL-L-THREONYL-TRANS-4-HYDROXY-L-PROLYL-(S)-4-HYDROXY-4-(4-HYDROXYPHENYL)-L-THREONYL-L-SERYL-3-HYDROXY-4-METHYL-, CYCLIC (6->1)-PEPTIDE, (2.ALPHA.,3.BETA.,4.BETA.)-;(12S)-N-[(3R,6S,9S,11S,15R,18S,20S,21S,24R,25R,26R)-6-[(1R,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-15-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-12-methyltetradecanamide;CHEBI:222318;

标识符

InChIKey:
WUPSJTQKGFMDON-UHFFFAOYSA-N
Inchi:
InChI=1S/C48H77N7O16/c1-5-25(2)14-12-10-8-6-7-9-11-13-15-35(61)49-31-21-34(60)44(67)53-46(69)38-39(62)26(3)22-55(38)47(70)32(24-56)50-45(68)37(41(64)40(63)28-16-18-29(58)19-17-28)52-43(66)33-20-30(59)23-54(33)48(71)36(27(4)57)51-42(31)65/h16-19,25-27,30-34,36-41,44,56-60,62-64,67H,5-15,20-24H2,1-4H3,(H,49,61)(H,50,68)(H,51,65)(H,52,66)(H,53,69)
SMILES:
CCC(CCCCCCCCCCC(NC1CC(O)C(O)NC(=O)C2C(C(CN2C(=O)C(CO)NC(=O)C(C(C(C2=CC=C(O)C=C2)O)O)NC(=O)C2CC(CN2C(=O)C(C(O)C)NC1=O)O)C)O)=O)C

Mulundocandin(9CI)(108351-20-8)物化性质

实验特性

  • PSA : 368.19

计算特性

  • 精确分子量 : 1007.54301
  • 氢键供体数量 : 14
  • 氢键受体数量 : 16
  • 可旋转化学键数量 : 18
  • 同位素质量 : 1007.54267939g/mol
  • 重原子数量 : 71
  • 复杂度 : 1770
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 13
  • 不确定原子立构中心数量 : 2
  • 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) : 1.7
  • 拓扑分子极性表面积 : 368Ų