104542-46-3 (苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-5-[(2,6-二脱氧-b-D-阿拉伯基-己基)氧基]四氢-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-己基]-3,4-二氢-3,8-二羟基-3-甲基-(3R)-,Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4-dihydro-3,8-dihydroxy-3-methyl-,(3R)-)

CAS号:
104542-46-3
中文名称:
苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-5-[(2,6-二脱氧-b-D-阿拉伯基-己基)氧基]四氢-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-己基]-3,4-二氢-3,8-二羟基-3-甲基-(3R)-
英文名称:
Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4-dihydro-3,8-dihydroxy-3-methyl-,(3R)-
分子式:
C37H44O13
分子量:
696.73747253418

苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-5-[(2,6-二脱氧-b-D-阿拉伯基-己基)氧基]四氢-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-己基]-3,4-二氢-3,8-二羟基-3-甲基-(3R)-(104542-46-3)名称与标识符

名称

英文别名:
Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4-dihydro-3,8-dihydroxy-3-methyl-,(3R)-;(3R)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-;Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-b-D-arabino...;Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]tetrahydro-6;Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-5-[(2,6-dideoxy-b-D-arabino-hexopyranosyl)oxy]tetrahydro-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4-dihydro-3,8-dihydroxy;urdamycin B;(R)-9-(2,6-Dideoxy-3-O-((2S-(2alpha,5beta,6beta))-5-((2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)-beta-D-arabino-hexopyranosyl)-3,4-dihydro-3,8-dihydroxy-3-methylbenz(a)anthracene-1,7,12(2H)-trione;Benz(a)anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-3-O-((2S-(2alpha,5beta,6beta))-5-((2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)-beta-D-arabino-hexopyrano;C12406;DTXSID30146541;(3R)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione;104542-46-3;Benz(a)anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-3-O-((2S-(2alpha,5beta,6beta))-5-((2,6-dideoxy-beta-D-arabino-hexopyranosyl)oxy)tetrahydro-6-methyl-2H-pyran-2-yl)-beta-D-arabino-hexopyranosyl)-3,4-dihydro-3,8-dihydroxy-3-methyl-, (R)-;Urdamycin-B;(3R)-9-[(2R,4R,5R,6R)-4-[(2S,5S,6S)-5-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-6-methyl-tetrahydropyran-2-yl]-3,8-dihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione;AC1L41UJ;Q27114849;CHEBI:32280;

标识符

InChIKey:
RVYIFZVNJLDNAV-VSYBRGMMSA-N
Inchi:
1S/C37H44O13/c1-15-24(49-28-11-22(38)32(40)16(2)48-28)9-10-27(47-15)50-26-12-25(46-17(3)33(26)41)19-7-8-21-31(34(19)42)36(44)20-6-5-18-13-37(4,45)14-23(39)29(18)30(20)35(21)43/h5-8,15-17,22,24-28,32-33,38,40-42,45H,9-14H2,1-4H3/t15-,16+,17+,22+,24-,25+,26+,27-,28-,32+,33+,37+/m0/s1
SMILES:
O([C@H]1CC[C@@H]([C@H](C)O1)O[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O)[C@@H]1C[C@H](C2C=CC3C(C4C(=CC=C5C=4C(C[C@@](C)(C5)O)=O)C(C=3C=2O)=O)=O)O[C@H](C)[C@H]1O

苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-5-[(2,6-二脱氧-b-D-阿拉伯基-己基)氧基]四氢-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-己基]-3,4-二氢-3,8-二羟基-3-甲基-(3R)-(104542-46-3)物化性质

实验特性

  • PSA : 198.51

计算特性

  • 精确分子量 : 696.27822
  • 氢键供体数量 : 5
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 5
  • 同位素质量 : 696.27819145g/mol
  • 重原子数量 : 50
  • 复杂度 : 1290
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 12
  • 不确定原子立构中心数量 : 0
  • 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) : 2.1
  • 拓扑分子极性表面积 : 199Ų

苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-5-[(2,6-二脱氧-b-D-阿拉伯基-己基)氧基]四氢-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-己基]-3,4-二氢-3,8-二羟基-3-甲基-(3R)-(104542-46-3)相关文献