Cas no 164178-20-5 (2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)-)

2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)- structure
164178-20-5 structure
Product Name:2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)-
CAS No:164178-20-5
MF:C44H64O24
MW:976.972g/molg/mol
CID:172652
Update Time:2024-03-01

2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)- Chemical and Physical Properties

Names and Identifiers

    • 2H-Pyran-4-acetic acid,3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-,(1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentylester, (2S,3E,4S)- (9CI)
    • 2H-Pyran-4-aceticacid, 3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, 4-[2-[[[3-ethylidene-2-(b-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentylester, [1R-[1a(2S*,3E,4S*),2b,3a,4b[S*(2S*,3E,4S*)]]]-
    • Molihuaside C
    • CID 101920647
    • 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)-
    • 2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester,...
    • Inchi： 1S/C44H64O24/c1-6-20-23(26(39(57)59-4)16-62-41(20)67-43-37(55)35(53)33(51)29(13-47)65-43)9-31(49)61-15-19(11-45)22-8-28(18(3)25(22)12-46)64-32(50)10-24-21(7-2)42(63-17-27(24)40(58)60-5)68-44-38(56)36(54)34(52)30(14-48)66-44/h6-7,16-19,22-25,28-30,33-38,41-48,51-56H,8-15H2,1-5H3/b20-6-,21-7-/t18-,19+,22+,23+,24+,25-,28-,29-,30-,33-,34-,35+,36+,37-,38-,41+,42+,43+,44+/m1/s1
    • InChI Key： OZZQPSYTQWFYSM-BPPTWSAXSA-N
    • SMILES： O(C(C[C@@H]1C(C(=O)OC)=CO[C@H](/C/1=C\C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)=O)[C@@H]1C[C@@H]([C@@H](CO)COC(C[C@@H]2C(C(=O)OC)=CO[C@H](/C/2=C\C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)=O)[C@H](CO)[C@H]1C

Computed Properties

  • Exact Mass: 976.379
  • Monoisotopic Mass: 976.379
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 10
  • Hydrogen Bond Acceptor Count: 24
  • Heavy Atom Count: 68
  • Rotatable Bond Count: 22
  • Complexity: 1870
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 19
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 363

Experimental Properties

  • Density: 1.49±0.1 g/cm3(Predicted)
  • Boiling Point: 1046.6±65.0 °C(Predicted)
  • pka: 12.78±0.70(Predicted)

2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)- Related Literature

Related Categories

164178-20-5 (2H-Pyran-4-acetic acid, 3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-, (1R,2R,3S,4R)-4-[(1S)-2-[[[(2S,3E,4S)-3-ethylidene-2-(β-D-glucopyranosyloxy)-3,4-dihydro-5-(methoxycarbonyl)-2H-pyran-4-yl]acetyl]oxy]-1-(hydroxymethyl)ethyl]-3-(hydroxymethyl)-2-methylcyclopentyl ester, (2S,3E,4S)-) Related Products

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