Cas no 89020-28-0 (Nbeta-Acetylstreptothricin D)

Nbeta-Acetylstreptothricin D structure
Nbeta-Acetylstreptothricin D structure
Product Name:Nbeta-Acetylstreptothricin D
CAS No:89020-28-0
MF:C33H60N12O11
MW:800.90330696106
CID:721632
PubChem ID:163567
Update Time:2024-03-01

Nbeta-Acetylstreptothricin D Chemical and Physical Properties

Names and Identifiers

    • 4H-Imidazo[4,5-c]pyridin-4-one,2-[[2-[[(3S)-3-(acetylamino)-6-[[(3S)-3-amino-6-[[(3S)-3,6-diamino-1-oxohexyl]amino]-1-oxohexyl]amino]-1-oxohexyl]amino]-4-O-(aminocarbonyl)-2-deoxy-b-D-gulopyranosyl]amino]-1,3a,5,6,7,7a-hexahydro-7-hydroxy-,(3aS,7R,7aS)- (9CI)
    • N-beta-acetylstreptothricin D
    • Nbeta-Acetylstreptothricin D
    • AN 201 II
    • Q27136045
    • 4H-Imidazo(4,5-c)pyridin-4-one, 2-((2-((3-(acetylamino)-6-((3-amino-6-((3,6-diamino-1-oxohexyl)amino)-1-oxohexyl)amino)-1-oxohexyl)amino)-4-O-(aminocarbonyl)-2-deoxy-beta-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-7-hydroxy-, (3aS-(2(R*(R*(R*))),3aalpha,7alpha,7abeta))-
    • 4H-Imidazo(4,5-c)pyridin-4-one, 2-( (2-((3-(acetylamino)-6-((3-amino-6-((3,6-diamino-1-oxohexyl)amino)-1-oxohe
    • CHEMBL1801946
    • CHEBI:67577
    • AN-201 II
    • 89020-28-0
    • 4H-Imidazo(4,5-c)pyridin-4-one, 2-( (2-((3-(acetylamino)-6-((3-amino-6-((3,6-diamino-1-oxohexyl)amino)-1-oxohexyl)amino)-1-oxohexyl)amino)-4-O-(aminocarbonyl)-2-deoxy-beta-D-gulopyranosyl)amino)-1,3a,5,6,7,7a-hexahydro-7-hydroxy-, (3aS-(2(R*(R*(R*))),3aalpha,7alpha,7abeta))-
    • [(2R,3R,4S,5R,6R)-6-[[(3aS,7R,7aS)-7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl]amino]-5-[[(3S)-3-acetamido-6-[[(3S)-3-amino-6-[[(3S)-3,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] carbamate
    • Antibiotic AN 201II
    • 2-{[(3S)-3-Acetamido-6-{[(3S)-3-amino-6-{[(3S)-3,6-diaminohexanoyl]amino}hexanoyl]amino}hexanoyl]amino}-4-O-carbamoyl-2-deoxy-N-[(3aS,7R,7aS)-7-hydroxy-4-oxo-3a,4,5,6,7,7a-hexahydro-1H-imidazo[4,5-c]p yridin-2-yl]-beta-D-gulopyranosylamine
    • (2R,3S,4R)-Nβ-acetylstreptothricin D
    • Inchi: 1S/C33H60N12O11/c1-16(47)41-19(7-4-10-39-23(50)12-18(36)6-3-9-38-22(49)11-17(35)5-2-8-34)13-24(51)42-27-28(52)29(56-32(37)54)21(15-46)55-31(27)45-33-43-25-20(48)14-40-30(53)26(25)44-33/h17-21,25-29,31,46,48,52H,2-15,34-36H2,1H3,(H2,37,54)(H,38,49)(H,39,50)(H,40,53)(H,41,47)(H,42,51)(H2,43,44,45)/t17-,18-,19-,20+,21+,25+,26-,27+,28-,29-,31+/m0/s1
    • InChI Key: WPMGFKKSCCXUAK-YFZUDYRPSA-N
    • SMILES: O1[C@H](CO)[C@@H]([C@H]([C@H]([C@@H]1NC1=N[C@@H]2C(NC[C@H]([C@H]2N1)O)=O)NC(C[C@H](CCCNC(C[C@H](CCCNC(C[C@H](CCCN)N)=O)N)=O)NC(C)=O)=O)O)OC(N)=O

Computed Properties

  • Exact Mass: 800.45
  • Monoisotopic Mass: 800.45
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 14
  • Hydrogen Bond Acceptor Count: 15
  • Heavy Atom Count: 56
  • Rotatable Bond Count: 24
  • Complexity: 1380
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 11
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 382
  • XLogP3: -7.6

Experimental Properties

  • Density: 1.63
  • Refractive Index: 1.702
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