115626-67-0 (苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-吡喃己基]-3,4,4a,12b-四氢-3,4a,8-三羟基-3-甲基-12b-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]氧基],(3R,4R AR,12bS)-,Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-12b-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-,(3R,4aR,12bS)-)

CAS号:
115626-67-0
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)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-吡喃己基]-3,4,4a,12b-四氢-3,4a,8-三羟基-3-甲基-12b-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]氧基],(3R,4R AR,12bS)-
英文名称:
Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-12b-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-,(3R,4aR,12bS)-
分子式:
C37H46O14
分子量:
714.752752780914

苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-吡喃己基]-3,4,4a,12b-四氢-3,4a,8-三羟基-3-甲基-12b-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]氧基],(3R,4R AR,12bS)-(115626-67-0)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)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-b-D-arabino-hexopyranosyl]-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-12b-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]-,(3R,4aR,12bS)-;Benz[a]anthracene-1,7,12(2H)-trione,9-[2,6-dideoxy-3-O-[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]-b-D-arabino-h;Benz(a)anthracene-1,7,12(2H)-trione, 9-(2,6-dideoxy-3-O-((2S-(2-alpha,5-beta,6-beta))-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)-beta-D-arabino-hexopyranosyl)-3,4,4a,12b-tetrahydro-3,4a,8-trihydroxy-3-methyl-12b-((tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl)oxy)-,(3R-(3-alpha,4a-alpha,12b-alpha(2S*,5S*,6S*)))-;Urdamycin G;(3R,4aR,12bS)-3,4a,8-trihydroxy-9-[(2R,4R,5R,6R)-5-hydroxy-4-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-12b-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione;OM-4842;Q27114851;Aggreticin;OM 4842;DTXSID10151153;115626-67-0;CHEBI:32282;

标识符

InChIKey:
NXMILGRUJOPZOM-WCWCMWHBSA-N
Inchi:
1S/C37H46O14/c1-16-22(38)7-9-27(48-16)50-25-13-24(47-18(3)31(25)41)19-5-6-20-29(32(19)42)33(43)21-11-12-36(46)15-35(4,45)14-26(40)37(36,30(21)34(20)44)51-28-10-8-23(39)17(2)49-28/h5-6,11-12,16-18,22-25,27-28,31,38-39,41-42,45-46H,7-10,13-15H2,1-4H3/t16-,17-,18+,22-,23-,24+,25+,27-,28-,31+,35-,36-,37-/m0/s1
SMILES:
O([C@H]1CC[C@@H]([C@H](C)O1)O)[C@@]12C3C(C4C=CC(=C(C=4C(C=3C=C[C@@]1(C[C@](C)(CC2=O)O)O)=O)O)[C@H]1C[C@H]([C@@H]([C@@H](C)O1)O)O[C@H]1CC[C@@H]([C@H](C)O1)O)=O

苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-吡喃己基]-3,4,4a,12b-四氢-3,4a,8-三羟基-3-甲基-12b-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]氧基],(3R,4R AR,12bS)-(115626-67-0)物化性质

实验特性

  • PSA : 218.74
  • 折射率 : 1.658
  • 沸点 : 939°C at 760 mmHg
  • 闪点 : 292.2°C
  • 密度 : 1.5

计算特性

  • 精确分子量 : 714.28878
  • 氢键供体数量 : 6
  • 氢键受体数量 : 14
  • 可旋转化学键数量 : 5
  • 同位素质量 : 714.289
  • 重原子数量 : 51
  • 复杂度 : 1480
  • 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 : 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) : 0.5
  • 拓扑分子极性表面积 : 219Ų

苯并[a]蒽-1,7,12(2H)-三酮,9-[2,6-二脱氧-3-O-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]-b-D-阿拉伯基-吡喃己基]-3,4,4a,12b-四氢-3,4a,8-三羟基-3-甲基-12b-[(2S,5S,6S)-四氢-5-羟基-6-甲基-2H-吡喃-2-基]氧基],(3R,4R AR,12bS)-(115626-67-0)相关文献