Cas no 124883-37-0 (Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI))

Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) structure
124883-37-0 structure
Product Name:Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)
CAS No:124883-37-0
MF:C52H48N16O15S4
MW:1265.2957239151
CID:201603
PubChem ID:121225235
Update Time:2025-04-19

Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) Chemical and Physical Properties

Names and Identifiers

    • Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-th
    • Thioxamycin
    • 1)-lactam (9CI)
    • Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6&reg
    • Sulfomycin I, 58-(1-carboxyethenyl)-28-deethylidene-14-de(2-hydroxypropylidene)-21-demethoxy-17,31-didemethyl-28-methyl-14-((methylthio)methyl)-30-thia-
    • UNII-75W4CAQ38Z
    • 124883-37-0
    • 75W4CAQ38Z
    • Q27266413
    • Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI)
    • Inchi: 1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)/t24?,26-,34+,36+/m1/s1
    • InChI Key: GATPMIKWKVOBMF-GZASFEHQSA-N
    • SMILES: S(C)C[C@H]1C2=NC(C(NCC3=NC(=CS3)C(NC(C)C3=NC(C(NC(=C)C(NC(=C)C4=NC(=CO4)C4=C(C=CC(C(NC(=C)C(NC(=C)C(NC(=C)C(NC(=C)C(=O)O)=O)=O)=O)=O)=N4)C4=NC(=CS4)C(N[C@H](C(N1)=O)[C@@H](C)O)=O)=O)=O)=CS3)=O)=O)=CO2

Computed Properties

  • Exact Mass: 1264.23734
  • Monoisotopic Mass: 1264.236788
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 12
  • Hydrogen Bond Acceptor Count: 25
  • Heavy Atom Count: 87
  • Rotatable Bond Count: 12
  • Complexity: 2830
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 4
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: 1000
  • XLogP3: 1.9
  • Topological Polar Surface Area: 562

Experimental Properties

  • PSA: 452.15

Alanine,L-threonyl-2-[1-amino-2-(methylthio)ethyl]-4-oxazolecarbonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-(1-aminoethyl)-4-thiazolecarbonyl-2,3-didehydroalanyl-6-[2-(1-aminoethenyl)-4-oxazolyl]-5-(4-carboxy-2-thiazolyl)-2-pyridinecarbonyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydroalanyl-2,3-didehydro-,(6®1)-lactam (9CI) Related Literature

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