Cas no 77165-75-4 (Triornicin)

Triornicin structure
Triornicin structure
Product Name:Triornicin
CAS No:77165-75-4
MF:C31H50N6O12
MW:698.76170873642
CID:563880
Update Time:2024-03-01

Triornicin Chemical and Physical Properties

Names and Identifiers

    • L-Ornithine,N2,N5-diacetyl-N5-hydroxy-,(3E)-5-[hydroxy[3-[(2S,5S)-5-[3-[hydroxy[(2E)-5-hydroxy-3-methyl-1-oxo-2-penten-1-yl]amino]propyl]-3,6-dioxo-2-piperazinyl]propyl]amino]-3-methyl-5-oxo-3-penten-1-ylester
    • LogP
    • [(E)-5-[hydroxy-[3-[(2S,5S)-5-[3-[hydroxy-[(E)-5-hydroxy-3-methylpent-2-enoyl]amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]amino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[acetyl(hydroxy)amino]pe
    • L-Ornithine,N2,N5-diacetyl-N5-hydroxy-,(3E)-5-[hydroxy[3-[(2S,5S)-5-[3-[hydroxy[(2E)-5-hydroxy-3-methyl-1-oxo-2-penten-1-yl]amino]propyl]-3,6-dioxo-2-piperazinyl]propyl]amino]-3-methyl-5-oxo-3-penten-
    • triornicin
    • L-Ornithine, N2,N5-diacetyl-N5-hydroxy-, 5-(hydroxy(3-(5-(3-(hydroxy(5-hydroxy-3-methyl-1-oxo-2-pentenyl)amino)propyl)-3,6-dioxo-2-piperazinyl)propyl)amino)-3-methyl-5-oxo-3-pentenyl ester, (2S-(2alpha(E),5alpha(E)))-
    • Triornicin
    • Inchi: 1S/C31H50N6O12/c1-20(11-16-38)18-27(41)36(47)14-5-8-24-29(43)34-25(30(44)33-24)9-6-15-37(48)28(42)19-21(2)12-17-49-31(45)26(32-22(3)39)10-7-13-35(46)23(4)40/h18-19,24-26,38,46-48H,5-17H2,1-4H3,(H,32,39)(H,33,44)(H,34,43)/b20-18+,21-19+/t24-,25-,26-/m0/s1
    • InChI Key: KUQNMRIRPYKLEZ-XUSACOFSSA-N
    • SMILES: O=C1[C@H](CCCN(C(/C=C(\C)/CCOC([C@H](CCCN(C(C)=O)O)NC(C)=O)=O)=O)O)NC([C@H](CCCN(C(/C=C(\C)/CCO)=O)O)N1)=O

Computed Properties

  • Hydrogen Bond Donor Count: 7
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 49
  • Rotatable Bond Count: 22
  • Complexity: 1240
  • Topological Polar Surface Area: 255
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