Cas no 79367-52-5 (1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-)

1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)- structure
79367-52-5 structure
Product Name:1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-
CAS No:79367-52-5
MF:C25H47NO10
MW:521.641389131546
CID:576229
PubChem ID:10075400
Update Time:2025-04-19

1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)- Chemical and Physical Properties

Names and Identifiers

    • 1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-
    • AAL Toxin TA1
    • 79367-52-5
    • CHEBI:219270
    • (2R)-2-[2-[(3R,4R,5S,7S,13R,14S,16S)-17-Amino-4,13,14,16-tetrahydroxy-3,7-dimethylheptadecan-5-yl]oxy-2-oxoethyl]butanedioic acid
    • NS00126946
    • Alternaria alternata Toxin TA1
    • Inchi： 1S/C25H47NO10/c1-4-16(3)24(33)21(36-23(32)12-17(25(34)35)11-22(30)31)10-15(2)8-6-5-7-9-19(28)20(29)13-18(27)14-26/h15-21,24,27-29,33H,4-14,26H2,1-3H3,(H,30,31)(H,34,35)/t15-,16+,17+,18-,19+,20-,21-,24+/m0/s1
    • InChI Key： YKGILJZVMMTMQS-YIEPZGSCSA-N
    • SMILES： O(C(C[C@H](C(=O)O)CC(=O)O)=O)[C@H]([C@@H]([C@H](C)CC)O)C[C@@H](C)CCCCC[C@H]([C@H](C[C@@H](CN)O)O)O

Computed Properties

  • Exact Mass: 521.32
  • Monoisotopic Mass: 521.32
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 11
  • Heavy Atom Count: 36
  • Rotatable Bond Count: 22
  • Complexity: 646
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 7
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 208A^2
  • XLogP3: -1

Experimental Properties

  • Color/Form: Powder
  • Density: 1.235
  • Boiling Point: 735.3°C at 760 mmHg
  • Flash Point: 398.5°C
  • Refractive Index: 1.537

1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)- Pricemore >>

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1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)- Related Literature

79367-52-5 (1,2,3-Propanetricarboxylicacid,1-[(1S,3S,9R,10S,12S)-13-amino-9,10,12-trihydroxy-1-[(1R,2R)-1-hydroxy-2-methylbutyl]-3-methyltridecyl]ester, (2R)-) Related Products

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