2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C102H167F2N14O26+ — CID 158833364

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 158833364) has the molecular formula C102H167F2N14O26+ and a molecular weight of 2043.53 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 158833364
• Molecular Formula: C102H167F2N14O26+
• Molecular Weight: 2043.53 g/mol
• Exact Mass: 2042.21
• IUPAC Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCCC4=C3NNN4CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)COC3CCCCCC4=C3NNN4CCOCCOCCOCCNC)C(C)C)cc2)O1
• InChI: InChI=1S/C102H166F2N14O26/c1-11-20-93-143-88-66-76-77-65-79(103)78-64-74(119)30-33-99(78,5)101(77,104)86(121)67-100(76,6)102(88,144-93)87(122)68-140-75-28-26-73(27-29-75)109-97(127)72(4)63-83(120)94(71(2)3)111-98(128)80(21-18-19-34-106-91(125)69-141-84-24-16-12-14-22-81-95(84)112-114-116(81)39-46-134-52-58-139-62-60-135-53-47-129-41-31-89(123)107-35-40-118(8,9)10)110-90(124)32-42-130-48-54-136-59-61-138-56-50-132-44-37-108-92(126)70-142-85-25-17-13-15-23-82-96(85)113-115-117(82)38-45-133-51-57-137-55-49-131-43-36-105-7/h26-30,33,64,71-72,76-77,79-80,84-86,88,93-94,105,112-115,121H,11-25,31-32,34-63,65-70H2,1-10H3,(H5-,106,107,108,109,110,111,123,124,125,126,127,128)/p+1/t72-,76+,77+,79+,80-,84?,85?,86+,88-,93?,94+,99+,100+,101+,102-/m1/s1
• InChIKey: HYSNGZNJGYIJHI-VDKAZAHESA-O
• XLogP: 5.18
• TPSA: 460.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 71
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2043.53
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 158833364) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCCC4=C3NNN4CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)COC3CCCCCC4=C3NNN4CCOCCOCCOCCNC)C(C)C)cc2)O1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is HYSNGZNJGYIJHI-VDKAZAHESA-O. The full InChI is InChI=1S/C102H166F2N14O26/c1-11-20-93-143-88-66-76-77-65-79(103)78-64-74(119)30-33-99(78,5)101(77,104)86(121)67-100(76,6)102(88,144-93)87(122)68-140-75-28-26-73(27-29-75)109-97(127)72(4)63-83(120)94(71(2)3)111-98(128)80(21-18-19-34-106-91(125)69-141-84-24-16-12-14-22-81-95(84)112-114-116(81)39-46-134-52-58-139-62-60-135-53-47-129-41-31-89(123)107-35-40-118(8,9)10)110-90(124)32-42-130-48-54-136-59-61-138-56-50-132-44-37-108-92(126)70-142-85-25-17-13-15-23-82-96(85)113-115-117(82)38-45-133-51-57-137-55-49-131-43-36-105-7/h26-30,33,64,71-72,76-77,79-80,84-86,88,93-94,105,112-115,121H,11-25,31-32,34-63,65-70H2,1-10H3,(H5-,106,107,108,109,110,111,123,124,125,126,127,128)/p+1/t72-,76+,77+,79+,80-,84?,85?,86+,88-,93?,94+,99+,100+,101+,102-/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 2043.53 g/mol, XLogP of 5.18, 71 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 158833364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).