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Janthinocin C(9CI) | 131086-54-9

Janthinocin C(9CI)结构式图片|131086-54-9结构式图片
Janthinocin C(9CI)
Janthinocin C (9CI)
131086-54-9
C57H82N12O15
1175.33238
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:Janthinocin C(9CI)结构式
6444008
名称和标识符
InChIKey BRHKGQIVZZCHPV-JTPMELAISA-N
Inchi InChI=1S/C57H82N12O15/c1-9-30(7)42(59)53(79)69-45-47(29(5)6)84-57(83)39(23-32-17-12-11-13-18-32)64-49(75)37(21-16-22-58)62-50(76)38(24-33-25-60-36-20-15-14-19-34(33)36)63-51(77)40(26-70)65-48(74)35(10-2)61-55(81)44(46(73)28(3)4)68-52(78)41(27-71)66-54(80)43(31(8)72)67-56(45)82/h10-15,17-20,24-25,28-31,37,39-47,60,70-73H,9,16,21-23,26-27,58-59H2,1-8H3,(H,61,81)(H,62,76)(H,63,77)(H,64,75)(H,65,74)(H,66,80)(H,67,82)(H,68,78)(H,69,79)/b35-10-,38-24+
SMILES NCCCC1NC(=O)/C(=C\C2=CNC3=CC=CC=C23)/NC(=O)C(CO)NC(=O)/C(=C/C)/NC(=O)C(C(C(C)C)O)NC(=O)C(CO)NC(=O)C(C(O)C)NC(=O)C(NC(C(C(CC)C)N)=O)C(C(C)C)OC(=O)C(CC2C=CC=CC=2)NC1=O
别名信息
- 中文别名 -
- 英文别名 -
  • Janthinocin C (9CI)
  • janthinocin C
  • Ile-cyclo(beta-HL-thr-ser-beta-HL-delta-abu-ser-dehydro-trp-orn-phe)
  • Isoleucyl-cyclo(beta-hydroxyleucyl-threonyl-seryl-beta-hydroxyleucyl-2,3-dehydro-alpha-aminobutyric acid-seryl-dehydrotryptophyl-ornithyl-phenylalanyl)
  • AKOS040745885
  • AKOS040745885
  • 131086-54-9
  • 131086-54-9
  • Janthinocin C
  • Janthinocin C
  • 2-amino-N-[(9Z,15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-9-(1H-indol-3-ylmethylidene)-2,5,8,11,14,17,20,23,26-nonaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-methylpentanamide
  • 2-amino-N-[(9Z,15Z)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-18-(1-hydroxy-2-methylpropyl)-9-(1H-indol-3-ylmethylidene)-2,5,8,11,14,17,20,23,26-nonaoxo-28-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-27-yl]-3-methylpentanamide
  • N-((9Z,15Z)-9-((1H-indol-3-yl)methylene)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-18-(1-hydroxy-2-methylpropyl)-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-28-isopropyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl)-2-amino-3-methylpentanamide
  • N-((9Z,15Z)-9-((1H-indol-3-yl)methylene)-6-(3-aminopropyl)-3-benzyl-15-ethylidene-18-(1-hydroxy-2-methylpropyl)-24-(1-hydroxyethyl)-12,21-bis(hydroxymethyl)-28-isopropyl-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-27-yl)-2-amino-3-methylpentanamide
物化性质
实验特性
PSA 434.05
计算特性
精确分子量 1173.59493
氢键供体数量 16
氢键受体数量 17
可旋转化学键数量 16
同位素质量 1174.60225996g/mol
重原子数量 84
复杂度 2350
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 12
确定化学键立构中心数量 2
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) 2.6
拓扑分子极性表面积 437Ų
专业数据库参考
PubChemId 6444008
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