71892-68-7 (α-D-吡喃葡萄糖基4,6-二脱氧-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5S,6S)-4,5,6-三羟基-3-(羟甲基)环己-2-烯-1-基]氨基}-α-D-吡喃葡萄糖基)-α-D-吡喃葡萄糖基]氧基}-5,6-二羟基-3-(h,alpha-D-glucopyranosyl 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(h)

CAS号:
71892-68-7
中文名称:
α-D-吡喃葡萄糖基4,6-二脱氧-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5S,6S)-4,5,6-三羟基-3-(羟甲基)环己-2-烯-1-基]氨基}-α-D-吡喃葡萄糖基)-α-D-吡喃葡萄糖基]氧基}-5,6-二羟基-3-(h
英文名称:
alpha-D-glucopyranosyl 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(h
分子式:
C75H125N3O52
分子量:
1900.78392958641

α-D-吡喃葡萄糖基4,6-二脱氧-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5S,6S)-4,5,6-三羟基-3-(羟甲基)环己-2-烯-1-基]氨基}-α-D-吡喃葡萄糖基)-α-D-吡喃葡萄糖基]氧基}-5,6-二羟基-3-(h(71892-68-7)名称与标识符

名称

英文别名:
alpha-D-glucopyranosyl 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopyranosyl)-alpha-D-glucopyranosyl]oxy}-5,6-dihydroxy-3-(h;LogP;alpha-D-glucopyranosyl 4,6-dideoxy-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5R,6S)-4-{[4-O-(4,6-dideoxy-4-{[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-alpha-D-glucopy;Ro 09-0185;CHEBI:222932;71892-68-7;Trestatin C;Trestatin A, mixted with trestatin B and trestatin C;Trestatin;86596-26-1;

标识符

InChIKey:
OBZZPMPQQQMTMK-JYZWTJCRSA-N
Inchi:
1S/C75H125N3O52/c1-16-31(76-22-4-19(7-79)34(88)42(96)35(22)89)39(93)51(105)67(114-16)125-62-26(11-83)118-70(55(109)46(62)100)123-60-20(8-80)5-23(36(90)44(60)98)77-32-17(2)115-68(52(106)40(32)94)126-63-27(12-84)119-71(56(110)47(63)101)124-61-21(9-81)6-24(37(91)45(61)99)78-33-18(3)116-69(53(107)41(33)95)127-64-28(13-85)120-72(57(111)48(64)102)128-65-29(14-86)121-73(58(112)49(65)103)129-66-30(15-87)122-75(59(113)50(66)104)130-74-54(108)43(97)38(92)25(10-82)117-74/h4-6,16-18,22-113H,7-15H2,1-3H3/t16-,17-,18-,22?,23?,24+,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35+,36+,37+,38-,39?,40+,41?,42+,43+,44-,45-,46-,47?,48-,49?,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-/m1/s1
SMILES:
O1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1C)NC1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O[C@@H]1[C@@H](C([C@@H]([C@@H](C)O1)NC1C=C(CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H](C1O)O)O[C@@H]1C(CO)=C[C@@H]([C@@H]([C@H]1O)O)N[C@@H]1[C@@H](C)O[C@@H]([C@@H](C1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H](C1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O

α-D-吡喃葡萄糖基4,6-二脱氧-4-{[(1S,4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5R,6S)-4-{[4-O-(4,6-二脱氧-4-{[(4R,5S,6S)-4,5,6-三羟基-3-(羟甲基)环己-2-烯-1-基]氨基}-α-D-吡喃葡萄糖基)-α-D-吡喃葡萄糖基]氧基}-5,6-二羟基-3-(h(71892-68-7)物化性质

计算特性

  • 精确分子量 : 1899.7229112g/mol
  • 氢键供体数量 : 38
  • 氢键受体数量 : 55
  • 可旋转化学键数量 : 31
  • 同位素质量 : 1899.7229112g/mol
  • 重原子数量 : 130
  • 复杂度 : 3620
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 55
  • 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) : -24.2
  • 拓扑分子极性表面积 : 901Ų