2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

C69H103FN10O20S — CID 167147344

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (PubChem CID 167147344) has the molecular formula C69H103FN10O20S and a molecular weight of 1443.70 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• PubChem CID: 167147344
• Molecular Formula: C69H103FN10O20S
• Molecular Weight: 1443.70 g/mol
• Exact Mass: 1442.71
• IUPAC Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid
• SMILES: CCCC1O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)CNC(=O)C(NC(=O)[C@H](N)CCCCNC(=O)COC3CCCCCc4c3nnn4CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(C)C)cc2)O1
• InChI: InChI=1S/C69H103FN10O20S/c1-6-12-60-99-56-37-48-47-36-50(70)49-35-46(81)20-22-67(49,4)61(47)53(82)38-68(48,5)69(56,100-60)55(83)39-75-66(89)98-41-44-16-18-45(19-17-44)76-58(85)40-74-65(88)62(43(2)3)77-64(87)51(71)13-10-11-23-72-59(86)42-97-54-15-9-7-8-14-52-63(54)78-79-80(52)25-27-94-29-31-96-33-32-95-30-28-93-26-21-57(84)73-24-34-101(90,91)92/h16-20,22,35,43,47-48,50-51,53-54,56,60-62,82H,6-15,21,23-34,36-42,71H2,1-5H3,(H,72,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,87)(H,90,91,92)/t47-,48?,50-,51+,53?,54?,56+,60?,61?,62?,67-,68-,69+/m0/s1
• InChIKey: PRQVRLWPFVWGNS-QSWJYQNBSA-N
• XLogP: 3.33
• TPSA: 413.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.70
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid (CID 167147344) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is CCCC1O[C@@H]2CC3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CNC(=O)OCc2ccc(NC(=O)CNC(=O)C(NC(=O)[C@H](N)CCCCNC(=O)COC3CCCCCc4c3nnn4CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)C(C)C)cc2)O1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

The InChIKey is PRQVRLWPFVWGNS-QSWJYQNBSA-N. The full InChI is InChI=1S/C69H103FN10O20S/c1-6-12-60-99-56-37-48-47-36-50(70)49-35-46(81)20-22-67(49,4)61(47)53(82)38-68(48,5)69(56,100-60)55(83)39-75-66(89)98-41-44-16-18-45(19-17-44)76-58(85)40-74-65(88)62(43(2)3)77-64(87)51(71)13-10-11-23-72-59(86)42-97-54-15-9-7-8-14-52-63(54)78-79-80(52)25-27-94-29-31-96-33-32-95-30-28-93-26-21-57(84)73-24-34-101(90,91)92/h16-20,22,35,43,47-48,50-51,53-54,56,60-62,82H,6-15,21,23-34,36-42,71H2,1-5H3,(H,72,86)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,87)(H,90,91,92)/t47-,48?,50-,51+,53?,54?,56+,60?,61?,62?,67-,68-,69+/m0/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid?

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid has a molecular weight of 1443.70 g/mol, XLogP of 3.33, 40 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-5-amino-6-[[1-[[2-[4-[[2-[(1S,4R,8S,9S,11S,13R,19S)-19-fluoro-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]carbamoyloxymethyl]anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethanesulfonic acid is sourced from PubChem (CID 167147344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).