Cas no 131998-54-4 (6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R)-)

6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R)- structure
131998-54-4 structure
Product Name:6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R)-
CAS No:131998-54-4
MF:C27H42N6O6
MW:546.658986568451
CID:160383
PubChem ID:159587
Update Time:2025-04-19

6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R)- Chemical and Physical Properties

Names and Identifiers

    • 6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R)-
    • 6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R
    • 6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19...
    • Westiellamide
    • (1S,4S,7R,8S,11S,14R,15S,18S,21R)-7,14,21-trimethyl-4,11,18-tri(propan-2-yl)-6,13,20-trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.1~5,8~.1~12,15~]tetracosa-5(24),12(23)
    • 6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo(17.2.1.1(5,8).1(12,15))tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione, 7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S-(1R*,4R*,7S*,8R*,11R*,14S*,15R*,18R*,21S*))-
    • Cycloxazoline
    • Trisoxazoline
    • CHEBI:80068
    • Q27149220
    • CHEMBL486264
    • DTXSID40927489
    • 131998-54-4
    • (1S,4S,7R,8S,11S,14R,15S,18S,21R)-7,14,21-trimethyl-4,11,18-tri(propan-2-yl)-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione
    • SCHEMBL20577415
    • Westielamide
    • Inchi: 1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)/t13-,14-,15-,16+,17+,18+,19+,20+,21+/m1/s1
    • InChI Key: MIDTUAMKJJDHAR-YAWPOEEYSA-N
    • SMILES: O1C2[C@H](C(C)C)NC([C@@H]3[C@@H](C)OC([C@H](C(C)C)NC([C@@H]4[C@@H](C)OC([C@H](C(C)C)NC([C@H]([C@H]1C)N=2)=O)=N4)=O)=N3)=O

Computed Properties

  • Exact Mass: 546.31686
  • Monoisotopic Mass: 546.316583
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 9
  • Heavy Atom Count: 39
  • Rotatable Bond Count: 3
  • Complexity: 952
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 9
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 152
  • XLogP3: 2.8

Experimental Properties

  • Density: 1.42
  • Boiling Point: 782.3°Cat760mmHg
  • Flash Point: 426.9°C
  • Refractive Index: 1.65
  • PSA: 152.07

6,13,20-Trioxa-3,10,17,22,23,24-hexaazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione,7,14,21-trimethyl-4,11,18-tris(1-methylethyl)-, (1S,4S,7R,8S,11S,14R,15S,18S,21R)- Related Literature

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