Cas no 66081-38-7 (Tunicamycin X)

Tunicamycin X structure
Tunicamycin X structure
Product Name:Tunicamycin X
CAS No:66081-38-7
MF:C40H66N4O16
MW:858.969253063202
CID:2012682
PubChem ID:56927841
Update Time:2025-04-21

Tunicamycin X Chemical and Physical Properties

Names and Identifiers

    • Tunicamycin X
    • (11R)-O1-(2-acetylamino-D-2-deoxy-glucopyranosyl)-11-(2,4-dioxo-3,4-dihydro-2H-pyrimidin-1-yl)-2-(15-methyl-hexadec-2t-enoylamino)-1α-L-allo-D-galacto-2,6,11-trideoxy-undecodiald-1,5,11,8-ose
    • Q27133182
    • Corynetoxin U 17I
    • UNII-W4B3UOI3XE
    • (5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(1<->1)-2,6-dideoxy-2-(15-methylhexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine
    • 2,4(1H,3H)-Pyrimidinedione, 1-((11S)-11-O-(2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl)-6,10-dideoxy-10-(((2E)-15-methyl-1-oxo-2-hexadecen-1-yl)amino)-L-galacto-beta-D-allo-undecodialdo-1,4-furanose-11,7-pyranos-1-yl)-
    • CHEBI:64272
    • 2,4(1H,3H)-PYRIMIDINEDIONE, 1-((11S)-11-O-(2-(ACETYLAMINO)-2-DEOXY-.ALPHA.-D-GLUCOPYRANOSYL)-6,10-DIDEOXY-10-(((2E)-15-METHYL-1-OXO-2-HEXADECEN-1-YL)AMINO)-L-GALACTO-.BETA.-D-ALLO-UNDECODIALDO-1,4-FURANOSE-11,7-PYRANOS-1-YL)-
    • tunicamycin D2
    • W4B3UOI3XE
    • Tunicamycin 17:1 Mixture
    • (E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-15-methylhexadec-2-enamide
    • 66081-38-7
    • (2E)-N-[(2S,3R,4R,5R,6R)-2-{[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6-{(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxyethyl}-4,5-dihydroxytetrahydro-2H-pyran-3-yl]-15-methylhexadec-2-enamide
    • Tunicamycin D
    • (E)-N-((2S,3R,4R,5R,6R)-2-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-((2R)-2-((2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl)-4,5-dihydroxyoxan-3-yl)-15-methylhexadec-2-enamide
    • (2E)-N-((2S,3R,4R,5R,6R)-2-(((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-((2R)-2-((2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl)-2-hydroxyethyl)-4,5-dihydroxytetrahydro-2H-pyran-3-yl)-15-methylhexadec-2-enamide
    • (5'R)-5'-[2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(11)-2,6-dideoxy-2-(15-methylhexadec-2-enamido)-beta-D-galactopyranos-6-yl]uridine
    • (5'R)-5'-(2-acetamido-2-deoxy-alpha-D-glucopyranosyl-(11)-2,6-dideoxy-2-(15-methylhexadec-2-enamido)-beta-D-galactopyranos-6-yl)uridine
    • Inchi: 1S/C40H66N4O16/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-26(48)42-29-33(53)30(50)24(57-39(29)60-38-28(41-22(3)46)32(52)31(51)25(20-45)58-38)19-23(47)36-34(54)35(55)37(59-36)44-18-17-27(49)43-40(44)56/h14,16-18,21,23-25,28-39,45,47,50-55H,4-13,15,19-20H2,1-3H3,(H,41,46)(H,42,48)(H,43,49,56)/b16-14+/t23-,24-,25-,28-,29-,30+,31-,32-,33-,34+,35-,36-,37-,38-,39+/m1/s1
    • InChI Key: XCEPHNBEHQJSSB-LGJGITPNSA-N
    • SMILES: O1[C@H]([C@@H]([C@H]([C@H]([C@H]1C[C@H]([C@@H]1[C@H]([C@H]([C@H](N2C=CC(NC2=O)=O)O1)O)O)O)O)O)NC(/C=C/CCCCCCCCCCCC(C)C)=O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)NC(C)=O

Computed Properties

  • Exact Mass: 858.44738203g/mol
  • Monoisotopic Mass: 858.44738203g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 11
  • Hydrogen Bond Acceptor Count: 16
  • Heavy Atom Count: 60
  • Rotatable Bond Count: 22
  • Complexity: 1450
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 15
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.3
  • Topological Polar Surface Area: 306?2
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