[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium

C87H105F2N13O16+2 — CID 170073180

About [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium

[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium (PubChem CID 170073180) has the molecular formula C87H105F2N13O16+2 and a molecular weight of 1626.87 g/mol. Its IUPAC name is [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium.

Molecular Properties

• Compound Name: [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium
• PubChem CID: 170073180
• Molecular Formula: C87H105F2N13O16+2
• Molecular Weight: 1626.87 g/mol
• Exact Mass: 1625.78
• IUPAC Name: [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([N+](C)(C)Cc2ccc(NC(=O)[C@H](C)NC(=O)CN(CC(=O)N[C@@H](C)C(O)Nc3ccc(C[N+](C)(C)C4CCN(Cc5c6c(nc7cc(F)c(OC)cc57)-c5cc7c(c(=O)n5C6)COC(=O)[C@]7(O)CC)CC4)cc3)C(=O)OC(C)(C)C)cc2)CC1
• InChI: InChI=1S/C87H103F2N13O16/c1-14-86(112)64-34-70-76-60(40-99(70)80(107)62(64)46-116-82(86)109)58(56-32-72(114-12)66(88)36-68(56)94-76)38-96-28-24-54(25-29-96)101(8,9)44-50-16-20-52(21-17-50)92-78(105)48(3)90-74(103)42-98(84(111)118-85(5,6)7)43-75(104)91-49(4)79(106)93-53-22-18-51(19-23-53)45-102(10,11)55-26-30-97(31-27-55)39-59-57-33-73(115-13)67(89)37-69(57)95-77-61(59)41-100-71(77)35-65-63(81(100)108)47-117-83(110)87(65,113)15-2/h16-23,32-37,48-49,54-55,78,92,105,112-113H,14-15,24-31,38-47H2,1-13H3,(H-2,90,91,93,103,104,106)/p+2/t48-,49-,78?,86-,87-/m0/s1
• InChIKey: GYNSSNYDPRDRSO-MESBZNHUSA-P
• XLogP: 7.87
• TPSA: 336.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1626.87
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

The IUPAC name of [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium (CID 170073180) is [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium.

What is the SMILES notation for [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

The canonical SMILES for [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(OC)cc1c2CN1CCC([N+](C)(C)Cc2ccc(NC(=O)[C@H](C)NC(=O)CN(CC(=O)N[C@@H](C)C(O)Nc3ccc(C[N+](C)(C)C4CCN(Cc5c6c(nc7cc(F)c(OC)cc57)-c5cc7c(c(=O)n5C6)COC(=O)[C@]7(O)CC)CC4)cc3)C(=O)OC(C)(C)C)cc2)CC1.

What is the InChIKey of [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

The InChIKey is GYNSSNYDPRDRSO-MESBZNHUSA-P. The full InChI is InChI=1S/C87H103F2N13O16/c1-14-86(112)64-34-70-76-60(40-99(70)80(107)62(64)46-116-82(86)109)58(56-32-72(114-12)66(88)36-68(56)94-76)38-96-28-24-54(25-29-96)101(8,9)44-50-16-20-52(21-17-50)92-78(105)48(3)90-74(103)42-98(84(111)118-85(5,6)7)43-75(104)91-49(4)79(106)93-53-22-18-51(19-23-53)45-102(10,11)55-26-30-97(31-27-55)39-59-57-33-73(115-13)67(89)37-69(57)95-77-61(59)41-100-71(77)35-65-63(81(100)108)47-117-83(110)87(65,113)15-2/h16-23,32-37,48-49,54-55,78,92,105,112-113H,14-15,24-31,38-47H2,1-13H3,(H-2,90,91,93,103,104,106)/p+2/t48-,49-,78?,86-,87-/m0/s1.

What are the key properties of [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium?

[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium has a molecular weight of 1626.87 g/mol, XLogP of 7.87, 25 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-[[4-[[(2S)-2-[[2-[[2-[[(2S)-1-[4-[[[1-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methoxy-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-10-yl]methyl]piperidin-4-yl]-dimethylazaniumyl]methyl]anilino]-1-hydroxypropan-2-yl]amino]-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]propanoyl]amino]phenyl]methyl]-dimethylazanium is sourced from PubChem (CID 170073180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).