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(2S,5R,8S,11R,Z)-methyl 2,5,8,11-tetraisobutyl-14-((S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4(1H)-ylidene)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecan-1-oate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

(2S,5R,8S,11R,Z)-methyl 2,5,8,11-tetraisobutyl-14-((S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4(1H)-ylidene)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecan-1-oate
SpectraBase Compound ID GFPDv49KWJ3
InChI InChI=1S/C39H61N5O7/c1-21(2)16-29(40-33(45)20-28-26-14-12-13-15-27(26)35(46)44-34(28)25(9)10)36(47)41-30(17-22(3)4)37(48)42-31(18-23(5)6)38(49)43-32(19-24(7)8)39(50)51-11/h12-15,20-25,29-32,34H,16-19H2,1-11H3,(H,40,45)(H,41,47)(H,42,48)(H,43,49)(H,44,46)/b28-20-/t29-,30+,31-,32+,34+/m1/s1
InChIKey RBSYDRPHNBQISM-NMFGRZDVSA-N
Mol Weight 711.9 g/mol
Molecular Formula C39H61N5O7
Exact Mass 711.457099 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID H8lM8rFBkAk
Name (2S,5R,8S,11R,Z)-Methyl 2,5,8,11-tetraisobutyl-14-((S)-3-isopropyl-1-oxo-2,3-dihydroisoquinolin-4(1H)-ylidene)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecan-1-oate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 711.457099317 u
Formula C39H61N5O7
InChI InChI=1S/C39H61N5O7/c1-21(2)16-29(40-33(45)20-28-26-14-12-13-15-27(26)35(46)44-34(28)25(9)10)36(47)41-30(17-22(3)4)37(48)42-31(18-23(5)6)38(49)43-32(19-24(7)8)39(50)51-11/h12-15,20-25,29-32,34H,16-19H2,1-11H3,(H,40,45)(H,41,47)(H,42,48)(H,43,49)(H,44,46)/b28-20-/t29-,30+,31-,32+,34+/m1/s1
InChIKey RBSYDRPHNBQISM-NMFGRZDVSA-N
SMILES C1(N[C@@](C(C)C)(\C(=C/C(N[C@@](C(N[C@](C(=O)N[C@](CC(C)C)(C(=O)N[C@@](CC(C)C)(C(=O)OC)[H])[H])(CC(C)C)[H])=O)(CC(C)C)[H])=O)C=2C=CC=CC12)[H])=O