Avadharidine

[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-4-oxobutanoyl)amino]benzoate

Also Known As: Avadharidine|Tetranitro-methan|Aconitane-7,8-diol, 4-(((2-((4-amino-1,4-dioxobutyl)amino)benzoyl)oxy)methyl)-20-ethyl-1,6,14,16-tetramethoxy-, (1alpha,6beta,14alpha,16beta)-|(20-ethyl-7,8-dihydroxy-1alpha,6beta,14alpha,16beta-tetramethoxyaconitan-4-yl)methyl 2-(4-amino-4-oxobutanamido)benzoate|[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(4-amino-4-oxobutanoyl)amino]benzoate|N'-(2-((((1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo(7.7.2.1,.0,.0,.0,)nonadecan-13-yl)methoxy)carbonyl)phenyl)butanediimidate|N'-[2-({[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18R)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1,.0,.0,.0,]nonadecan-13-yl]methoxy}carbonyl)phenyl]butanediimidate

Molecular Formula	C36H51N3O10
Molecular Weight	685.3574 g/mol
LogP	0.2
Topological Polar Surface Area	179.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	11
Rotatable Bonds	13
Exact Mass	685.3574
Monoisotopic Mass	685.3574
Heavy Atoms	49
Complexity	1320.0

Chemical Identifiers

CAS Number	509-16-0
SMILES	CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7NC(=O)CCC(=O)N
InChIKey	ZBALYAJAWGGUCX-OVHFASGNSA-N