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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C88H142F2N11O22+ — CID 166809886

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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 166809886) has the molecular formula C88H142F2N11O22+ and a molecular weight of 1744.15 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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 166809886
• Molecular Formula: C88H142F2N11O22+
• Molecular Weight: 1744.15 g/mol
• Exact Mass: 1743.03
• 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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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)COC2CCCCCc3c2nnn3CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CO[C@@H]2[C@@H]3CC/C(C)=C\CC[C@@H]32)C(C)C)O1
• InChI: InChI=1S/C88H141F2N11O22/c1-11-18-78-122-73-53-64-65-52-67(89)66-51-61(102)26-29-85(66,6)87(65,90)71(103)54-86(64,7)88(73,123-78)72(104)55-94-82(109)60(5)95-84(111)79(58(2)3)97-83(110)68(96-75(106)28-36-113-40-44-117-47-49-118-45-41-114-37-32-93-77(108)57-121-81-62-20-17-19-59(4)24-25-63(62)81)21-15-16-30-91-76(107)56-120-70-23-14-12-13-22-69-80(70)98-99-100(69)33-38-115-42-46-119-50-48-116-43-39-112-35-27-74(105)92-31-34-101(8,9)10/h19,26,29,51,58,60,62-65,67-68,70-71,73,78-79,81,103H,11-18,20-25,27-28,30-50,52-57H2,1-10H3,(H6-,91,92,93,94,95,96,97,105,106,107,108,109,110,111)/p+1/b59-19-/t60-,62-,63+,64-,65-,67-,68+,70?,71-,73+,78?,79-,81-,85-,86-,87-,88+/m0/s1
• InChIKey: LZGNVYLPGMYXGO-XZHNZDICSA-O
• XLogP: 4.77
• TPSA: 399.54 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 56
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1744.15
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 166809886) 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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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)COC2CCCCCc3c2nnn3CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CO[C@@H]2[C@@H]3CC/C(C)=C\CC[C@@H]32)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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is LZGNVYLPGMYXGO-XZHNZDICSA-O. The full InChI is InChI=1S/C88H141F2N11O22/c1-11-18-78-122-73-53-64-65-52-67(89)66-51-61(102)26-29-85(66,6)87(65,90)71(103)54-86(64,7)88(73,123-78)72(104)55-94-82(109)60(5)95-84(111)79(58(2)3)97-83(110)68(96-75(106)28-36-113-40-44-117-47-49-118-45-41-114-37-32-93-77(108)57-121-81-62-20-17-19-59(4)24-25-63(62)81)21-15-16-30-91-76(107)56-120-70-23-14-12-13-22-69-80(70)98-99-100(69)33-38-115-42-46-119-50-48-116-43-39-112-35-27-74(105)92-31-34-101(8,9)10/h19,26,29,51,58,60,62-65,67-68,70-71,73,78-79,81,103H,11-18,20-25,27-28,30-50,52-57H2,1-10H3,(H6-,91,92,93,94,95,96,97,105,106,107,108,109,110,111)/p+1/b59-19-/t60-,62-,63+,64-,65-,67-,68+,70?,71-,73+,78?,79-,81-,85-,86-,87-,88+/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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 1744.15 g/mol, XLogP of 4.77, 56 rotatable bonds, 8 hydrogen bond donors, and 25 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-[[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 166809886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).