82537-86-8 (3-环己烯-1-丙酸,2-[2-[(1S,4aR,6S,8aR)-6-[[2-(乙酰氨基)-2-脱氧-b-D-吡喃葡萄糖基]氧基]十氢-5,5,8a-三甲基-2-亚甲基-1-萘基]乙基]-1,3-二甲基-6-(1-甲基乙烯基)-,(1S,2S,6S)-,3-Cyclohexene-1-propanoicacid, 2-[2-[(1S,4aR,6S,8aR)-6-[[2-(acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-,(1S,2S,6S)-)

CAS号:
82537-86-8
中文名称:
3-环己烯-1-丙酸,2-[2-[(1S,4aR,6S,8aR)-6-[[2-(乙酰氨基)-2-脱氧-b-D-吡喃葡萄糖基]氧基]十氢-5,5,8a-三甲基-2-亚甲基-1-萘基]乙基]-1,3-二甲基-6-(1-甲基乙烯基)-,(1S,2S,6S)-
英文名称:
3-Cyclohexene-1-propanoicacid, 2-[2-[(1S,4aR,6S,8aR)-6-[[2-(acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-,(1S,2S,6S)-
分子式:
C38H61NO8
分子量:
659.892852544785

3-环己烯-1-丙酸,2-[2-[(1S,4aR,6S,8aR)-6-[[2-(乙酰氨基)-2-脱氧-b-D-吡喃葡萄糖基]氧基]十氢-5,5,8a-三甲基-2-亚甲基-1-萘基]乙基]-1,3-二甲基-6-(1-甲基乙烯基)-,(1S,2S,6S)-(82537-86-8)名称与标识符

名称

英文别名:
3-Cyclohexene-1-propanoicacid, 2-[2-[(1S,4aR,6S,8aR)-6-[[2-(acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-,(1S,2S,6S)-;3-[2-[2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]pro;3-[2-[2-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-decalin-1-yl]ethyl]-1,3-dimethyl-6-prop-1-en-2-yl-1-cyclohex-3-enyl]propanoic acid;3-Cyclohexene-1-propanoicacid, 2-[2-[(1S,4aR,6S,8aR)-6-[[2-(acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]decahydro-5,5,8a-trim;3-Cyclohexene-1-propanoicacid, 2-[2-[(1S,4aR,6S,8aR)-6-[[2-(acetylamino)-2-deoxy-b-D-glucopyranosyl]oxy]decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]ethyl]-1,3-dimethyl-6-(1-methylethenyl)-,(;Lansiodide A;82537-86-8;DTXSID00331104;NSC-367117;NSC367117;

标识符

InChIKey:
DPUBTAIUQYXFDA-UHFFFAOYSA-N
Inchi:
1S/C38H61NO8/c1-21(2)25-12-10-22(3)26(37(25,8)19-17-31(42)43)13-14-27-23(4)11-15-29-36(6,7)30(16-18-38(27,29)9)47-35-32(39-24(5)41)34(45)33(44)28(20-40)46-35/h10,25-30,32-35,40,44-45H,1,4,11-20H2,2-3,5-9H3,(H,39,41)(H,42,43)
SMILES:
O(C1C(C(C(C(CO)O1)O)O)NC(C)=O)C1CCC2(C)C(CCC3C(C)=CCC(C(=C)C)C3(C)CCC(=O)O)C(=C)CCC2C1(C)C

3-环己烯-1-丙酸,2-[2-[(1S,4aR,6S,8aR)-6-[[2-(乙酰氨基)-2-脱氧-b-D-吡喃葡萄糖基]氧基]十氢-5,5,8a-三甲基-2-亚甲基-1-萘基]乙基]-1,3-二甲基-6-(1-甲基乙烯基)-,(1S,2S,6S)-(82537-86-8)物化性质

计算特性

  • 精确分子量 : 659.43971790g/mol
  • 氢键供体数量 : 5
  • 氢键受体数量 : 8
  • 可旋转化学键数量 : 11
  • 同位素质量 : 659.43971790g/mol
  • 重原子数量 : 47
  • 复杂度 : 1230
  • 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 : 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) : 5.7
  • 拓扑分子极性表面积 : 146Ų

3-环己烯-1-丙酸,2-[2-[(1S,4aR,6S,8aR)-6-[[2-(乙酰氨基)-2-脱氧-b-D-吡喃葡萄糖基]氧基]十氢-5,5,8a-三甲基-2-亚甲基-1-萘基]乙基]-1,3-二甲基-6-(1-甲基乙烯基)-,(1S,2S,6S)-(82537-86-8)相关文献