2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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

C104H163F2N16O25+ — CID 158486337

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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 158486337) has the molecular formula C104H163F2N16O25+ and a molecular weight of 2075.53 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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: 158486337
• Molecular Formula: C104H163F2N16O25+
• Molecular Weight: 2075.53 g/mol
• Exact Mass: 2074.19
• IUPAC Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C3=C(NNN3CCOCCOCCOCCNC)c3ccccc32)C(C)C)O1
• InChI: InChI=1S/C104H162F2N16O25/c1-11-21-93-146-87-66-77-78-65-80(105)79-64-74(123)31-34-101(79,5)103(78,106)85(124)67-102(77,6)104(87,147-93)86(125)68-111-98(131)72(4)112-100(133)94(71(2)3)114-99(132)81(25-19-20-35-108-91(129)70-145-84-28-14-12-13-27-83-96(84)116-117-120(83)39-46-138-52-58-144-63-61-140-54-48-134-42-32-89(127)109-36-41-122(8,9)10)113-90(128)33-43-135-49-55-141-60-62-143-57-51-137-45-38-110-88(126)29-30-92(130)119-69-73-22-15-16-23-75(73)97-95(76-24-17-18-26-82(76)119)115-118-121(97)40-47-139-53-59-142-56-50-136-44-37-107-7/h15-18,22-24,26,31,34,64,71-72,77-78,80-81,84-85,87,93-94,107,115-118,124H,11-14,19-21,25,27-30,32-33,35-63,65-70H2,1-10H3,(H6-,108,109,110,111,112,113,114,126,127,128,129,131,132,133)/p+1/t72-,77-,78-,80-,81+,84?,85-,87+,93?,94-,101-,102-,103-,104+/m0/s1
• InChIKey: HCVFLHDMZKJDOR-MJFUBNSLSA-O
• XLogP: 3.78
• TPSA: 474.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 32
• Rotatable Bonds: 68
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2075.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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 158486337) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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)CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC2CCCCCC3=C2NNN3CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C3=C(NNN3CCOCCOCCOCCNC)c3ccccc32)C(C)C)O1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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 HCVFLHDMZKJDOR-MJFUBNSLSA-O. The full InChI is InChI=1S/C104H162F2N16O25/c1-11-21-93-146-87-66-77-78-65-80(105)79-64-74(123)31-34-101(79,5)103(78,106)85(124)67-102(77,6)104(87,147-93)86(125)68-111-98(131)72(4)112-100(133)94(71(2)3)114-99(132)81(25-19-20-35-108-91(129)70-145-84-28-14-12-13-27-83-96(84)116-117-120(83)39-46-138-52-58-144-63-61-140-54-48-134-42-32-89(127)109-36-41-122(8,9)10)113-90(128)33-43-135-49-55-141-60-62-143-57-51-137-45-38-110-88(126)29-30-92(130)119-69-73-22-15-16-23-75(73)97-95(76-24-17-18-26-82(76)119)115-118-121(97)40-47-139-53-59-142-56-50-136-44-37-107-7/h15-18,22-24,26,31,34,64,71-72,77-78,80-81,84-85,87,93-94,107,115-118,124H,11-14,19-21,25,27-30,32-33,35-63,65-70H2,1-10H3,(H6-,108,109,110,111,112,113,114,126,127,128,129,131,132,133)/p+1/t72-,77-,78-,80-,81+,84?,85-,87+,93?,94-,101-,102-,103-,104+/m0/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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 2075.53 g/mol, XLogP of 3.78, 68 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(2S)-1-[[(2S)-1-[[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-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]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 158486337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).