About [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate (PubChem CID 159893090) has the molecular formula C282H374N30O86
and a molecular weight of 5560.22 g/mol. Its IUPAC name is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate.
Frequently Asked Questions
What is the IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate?
The IUPAC name of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate (CID 159893090) is [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate.
What is the SMILES notation for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate?
The canonical SMILES for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate is CCC(C(=O)NCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)C(CC(=O)NC(C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)C(C)C)NC(=O)CCOCCC(C)=O)C(C)(C)C.CCC(C(=O)NCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)C(CC(=O)NC(C)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CCOCCC(C)=O)C(C)(C)C.CCC(C(=O)NCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)C(CC(=O)NC(Cc1ccccc1)C(=O)CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CCOCCC(C)=O)C(C)(C)C.CCC(C(=O)NCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)C(CC(=O)NCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CCOCCC(C)=O)C(C)(C)C.CCC(C(=O)NCCCC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NCCCC(=O)C(CC(=O)NCCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)NC(=O)CCOCCC(C)=O)C(C)(C)C.
What is the InChIKey of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate?
The InChIKey is NUZTVAAFKNJYPA-OYQVEQNXSA-N. The full InChI is InChI=1S/C63H80N6O18.C56H76N6O17.C55H74N6O17.2C54H72N6O17/c1-7-41(62(4,5)6)58(81)64-26-15-21-49(73)54(77)55(78)56(79)57(80)59(82)65-27-14-20-47(71)45(66-50(74)25-29-85-28-24-36(3)70)33-51(75)67-44(30-37-16-10-9-11-17-37)48(72)22-23-52(76)87-63(8-2)42-32-46-53-39(31-38-18-12-13-19-43(38)68-53)34-69(46)60(83)40(42)35-86-61(63)84;1-9-35(55(6,7)8)50(72)57-21-14-18-41(65)46(68)47(69)48(70)49(71)51(73)58-22-13-17-40(64)38(59-42(66)20-24-77-23-19-31(5)63)27-43(67)61-44(30(3)4)53(75)79-56(10-2)36-26-39-45-33(25-32-15-11-12-16-37(32)60-45)28-62(39)52(74)34(36)29-78-54(56)76;1-7-35(54(4,5)6)50(72)57-22-12-17-41(64)46(68)47(69)48(70)49(71)51(73)58-23-11-16-40(63)38(59-42(65)20-25-76-24-19-31(3)62)28-43(66)56-21-13-18-44(67)78-55(8-2)36-27-39-45-33(26-32-14-9-10-15-37(32)60-45)29-61(39)52(74)34(36)30-77-53(55)75;1-8-34(53(5,6)7)48(70)55-20-13-17-40(63)44(66)45(67)46(68)47(69)49(71)56-21-12-16-39(62)37(58-41(64)19-23-75-22-18-29(3)61)26-42(65)57-30(4)51(73)77-54(9-2)35-25-38-43-32(24-31-14-10-11-15-36(31)59-43)27-60(38)50(72)33(35)28-76-52(54)74;1-7-34(53(4,5)6)49(71)56-20-12-16-40(63)45(67)46(68)47(69)48(70)50(72)57-21-11-15-39(62)37(58-41(64)19-24-75-23-18-30(3)61)27-42(65)55-22-17-43(66)77-54(8-2)35-26-38-44-32(25-31-13-9-10-14-36(31)59-44)28-60(38)51(73)33(35)29-76-52(54)74/h9-13,16-19,31-32,41,44-45,54-57,77-80H,7-8,14-15,20-30,33-35H2,1-6H3,(H,64,81)(H,65,82)(H,66,74)(H,67,75);11-12,15-16,25-26,30,35,38,44,46-49,68-71H,9-10,13-14,17-24,27-29H2,1-8H3,(H,57,72)(H,58,73)(H,59,66)(H,61,67);9-10,14-15,26-27,35,38,46-49,68-71H,7-8,11-13,16-25,28-30H2,1-6H3,(H,56,66)(H,57,72)(H,58,73)(H,59,65);10-11,14-15,24-25,30,34,37,44-47,66-69H,8-9,12-13,16-23,26-28H2,1-7H3,(H,55,70)(H,56,71)(H,57,65)(H,58,64);9-10,13-14,25-26,34,37,45-48,67-70H,7-8,11-12,15-24,27-29H2,1-6H3,(H,55,65)(H,56,71)(H,57,72)(H,58,64)/t41?,44?,45?,54-,55+,56+,57-,63+;35?,38?,44?,46-,47+,48+,49-,56+;35?,38?,46-,47+,48+,49-,55+;30?,34?,37?,44-,45+,46+,47-,54+;34?,37?,45-,46+,47+,48-,54+/m11111/s1.
What are the key properties of [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate?
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate has a molecular weight of 5560.22 g/mol, XLogP of 6.82, 154 rotatable bonds, 40 hydrogen bond donors, and 96 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 4-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]butanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-3-methylbutanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]-4-oxo-6-phenylhexanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate;[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 3-[[7-[[(2R,3S,4R,5S)-9-[(2-ethyl-3,3-dimethylbutanoyl)amino]-2,3,4,5-tetrahydroxy-6-oxononanoyl]amino]-4-oxo-3-[3-(3-oxobutoxy)propanoylamino]heptanoyl]amino]propanoate is sourced from PubChem (CID 159893090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).