3'-[(3,5-Dinitroobenzoylamino)benzoyloxy]methyl]-5'-methylylpentane-2',4'-diyl bis[3,5-bis(3,5-dinitrobenzoylamino)benzoate

SpectraBase Compound ID	I5XDqhnHMeB
InChI	InChI=1S/C71H48N18O36/c1-32(2)62(125-71(98)42-8-47(76-67(94)38-18-57(86(115)116)29-58(19-38)87(117)118)24-48(9-42)77-68(95)39-20-59(88(119)120)30-60(21-39)89(121)122)61(31-123-69(96)40-4-43(72-63(90)34-10-49(78(99)100)25-50(11-34)79(101)102)22-44(5-40)73-64(91)35-12-51(80(103)104)26-52(13-35)81(105)106)33(3)124-70(97)41-6-45(74-65(92)36-14-53(82(107)108)27-54(15-36)83(109)110)23-46(7-41)75-66(93)37-16-55(84(111)112)28-56(17-37)85(113)114/h4-30,32-33,61-62H,31H2,1-3H3,(H,72,90)(H,73,91)(H,74,92)(H,75,93)(H,76,94)(H,77,95)/t33-,61?,62?/m1/s1
InChIKey	NADJVJLXCVEVCK-ZBCNCQDHSA-N Google Search
Mol Weight	1729.3 g/mol
Molecular Formula	C71H48N18O36
Exact Mass	1728.24786 g/mol

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SpectraBase Spectrum ID	B023VO43Y8E
Name	3'-[(3,5-Dinitroobenzoylamino)benzoyloxy]methyl]-5'-methylylpentane-2',4'-diyl bis[3,5-bis(3,5-dinitrobenzoylamino)benzoate
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C71H48N18O36
InChI	InChI=1S/C71H48N18O36/c1-32(2)62(125-71(98)42-8-47(76-67(94)38-18-57(86(115)116)29-58(19-38)87(117)118)24-48(9-42)77-68(95)39-20-59(88(119)120)30-60(21-39)89(121)122)61(31-123-69(96)40-4-43(72-63(90)34-10-49(78(99)100)25-50(11-34)79(101)102)22-44(5-40)73-64(91)35-12-51(80(103)104)26-52(13-35)81(105)106)33(3)124-70(97)41-6-45(74-65(92)36-14-53(82(107)108)27-54(15-36)83(109)110)23-46(7-41)75-66(93)37-16-55(84(111)112)28-56(17-37)85(113)114/h4-30,32-33,61-62H,31H2,1-3H3,(H,72,90)(H,73,91)(H,74,92)(H,75,93)(H,76,94)(H,77,95)/t33-,61?,62?/m1/s1
InChIKey	NADJVJLXCVEVCK-ZBCNCQDHSA-N
Molecular Weight	1729.255 g/mol
SMILES	N(C(c1cc(N(=O)=O)cc(N(=O)=O)c1)=O)c1cc(C(O[C@@](C(COC(c2cc(NC(c3cc(N(=O)=O)cc(N(=O)=O)c3)=O)cc(c2)NC(c2cc(N(=O)=O)cc(N(=O)=O)c2)=O)=O)C(OC(c2cc(NC(c3cc(N(=O)=O)cc(N(=O)=O)c3)=O)cc(NC(c3cc(N(=O)=O)cc(N(=O)=O)c3)=O)c2)=O)C(C)C)(C)[H])=O)cc(c1)NC(c1cc(N(=O)=O)cc(N(=O)=O)c1)=O
SPLASH	splash10-00dm-0009011000-a733671ff74027046dbe
Source of Spectrum	H-77-1687-26
Wiley ID	1418866