Cas no 117415-47-1 (1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl]ester, (2R)-)

1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl]ester, (2R)- structure
117415-47-1 structure
Product Name:1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl]ester, (2R)-
CAS No:117415-47-1
MF:C36H61NO15
MW:747.867253065109
CID:146511
PubChem ID:5486187
Update Time:2025-04-19

1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl]ester, (2R)- Chemical and Physical Properties

Names and Identifiers

    • 1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl]ester, (2R)-
    • (2R)-2-[2-[(5R,6R,7S,9S,16S,18R,19R)-19-acetamido-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
    • 1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-
    • fumonisin A2
    • (2R,2'R)-2,2'-{[(5R,6R,7S,9S,16S,18R,19R)-19-(acetylamino)-16,18-dihydroxy-5,9-dimethylicosane-6,7-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}dibuta
    • 1,1'-(1-(12-Acetyloxy-9,11-dihydroxy-2-methyltridecyl)-2-(1-methylpentyl)-1,2-ethanediyl) 1,2,3-propanetricarboxylate
    • 1,2,3-Propanetricarboxylic acid, 1,1'-((1S,2R)-1-((2S,9R,11S,12S)-12-acetyloxy-9,11-dihydroxy-2-methyltridecyl)-2-((1R)-1-methylpentyl)-1,2-ethanediyl) ester, (2R)-
    • 117415-47-1
    • CHEBI:187066
    • DTXSID80151781
    • Inchi: 1S/C36H61NO15/c1-6-7-13-22(3)34(52-33(46)19-26(36(49)50)17-31(43)44)29(51-32(45)18-25(35(47)48)16-30(41)42)15-21(2)12-10-8-9-11-14-27(39)20-28(40)23(4)37-24(5)38/h21-23,25-29,34,39-40H,6-20H2,1-5H3,(H,37,38)(H,41,42)(H,43,44)(H,47,48)(H,49,50)/t21-,22+,23+,25+,26+,27-,28+,29-,34+/m0/s1
    • InChI Key: GQCJWFPDXATUKS-HWLZWWINSA-N
    • SMILES: O(C(C[C@H](C(=O)O)CC(=O)O)=O)[C@@H](C[C@@H](C)CCCCCC[C@@H](C[C@H]([C@@H](C)NC(C)=O)O)O)[C@@H]([C@H](C)CCCC)OC(C[C@H](C(=O)O)CC(=O)O)=O

Computed Properties

  • Exact Mass: 747.40412
  • Monoisotopic Mass: 747.40412
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 52
  • Rotatable Bond Count: 32
  • Complexity: 1140
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 271
  • XLogP3: 3.7

Experimental Properties

  • Density: 1.22
  • Boiling Point: 919.2°Cat760mmHg
  • Flash Point: 509.7°C
  • Refractive Index: 1.515

1,2,3-Propanetricarboxylicacid,1-[(1R,2S,4S,11R,13S,14S)-14-(acetylamino)-2-[(3R)-3,4-dicarboxy-1-oxobutoxy]-11,13-dihydroxy-4-methyl-1-[(1R)-1-methylpentyl]pentadecyl]ester, (2R)- Related Literature

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