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)-)
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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Peter Comba,Nina Dovalil,Lawrence R. Gahan,Graeme R. Hanson,Michael Westphal Dalton Trans. 2014 43 1935
-
Anna Bertram,Gerald Pattenden Nat. Prod. Rep. 2007 24 18
-
D. J. Faulkner Nat. Prod. Rep. 1994 11 355
-
Christine E. Salomon,Nathan A. Magarvey,David H. Sherman Nat. Prod. Rep. 2004 21 105
-
J?rn Piel Nat. Prod. Rep. 2004 21 519
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