Cas no 121043-15-0 ([(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate)

[(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate structure
121043-15-0 structure
Product Name:[(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate
CAS No:121043-15-0
MF:C54H92O25
MW:1141.29330062866
CID:204512
Update Time:2024-03-01

[(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate Chemical and Physical Properties

Names and Identifiers

    • merremoside g
    • 2,4,8,20,22-Pentaoxatricyclo[19.2.2.13,7]hexacosane, hexadecanoic acid deriv.
    • 3)]-O-6-deoxy-2-O-(2-methyl-1-oxopropyl)-a-L-mannopyranosyl-(1&reg
    • 4)-6-deoxy-a-L-mannopyranosyl]oxy]-, intramol. 1,3''-ester, (11S)-(9CI)
    • 4)-6-deoxy-a-L-mannopyranosyl]oxy]-, intramol. 1,3''-ester, (S)-
    • 4)-O-6-deoxy-a-L-mannopyranosyl-(1&reg
    • [(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(
    • [(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate
    • Inchi: 1S/C54H92O25/c1-10-11-17-20-30-21-18-15-13-12-14-16-19-22-32(56)73-45-40(64)53(76-42-27(7)67-50(71-30)38(62)36(42)60)69-28(8)43(45)78-54-47(75-49(66)25(4)5)46(79-52-37(61)34(58)33(57)31(23-55)72-52)44(29(9)70-54)77-51-39(63)35(59)41(26(6)68-51)74-48(65)24(2)3/h24-31,33-47,50-55,57-64H,10-23H2,1-9H3/t26-,27-,28-,29-,30-,31+,33+,34-,35-,36-,37+,38+,39+,40+,41-,42-,43-,44-,45-,46+,47+,50-,51-,52-,53+,54-/m0/s1
    • InChI Key: YVQQNUMYYOWUHY-ZDNYHFOGSA-N
    • SMILES: O([C@H]1[C@H](C)O[C@H]2[C@@H]([C@@H]1OC(CCCCCCCCC[C@H](CCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O2)O)O)=O)O)[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)O[C@H]1[C@@H]([C@@H]([C@H]([C@H](C)O1)OC(C(C)C)=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)OC(C(C)C)=O

Computed Properties

  • Hydrogen Bond Donor Count: 9
  • Hydrogen Bond Acceptor Count: 25
  • Heavy Atom Count: 79
  • Rotatable Bond Count: 17
  • Complexity: 1860
  • Topological Polar Surface Area: 353

[(2S,3R,4S,5R,6S)-4,5-Dihydroxy-2-methyl-6-[(2S,3S,4R,5R,6S)-2-methyl-5-(2-methylpropanoyloxy)-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxyoxan-3-yl] 2-methylpropanoate Related Literature

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