[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium

C61H88FNO11PS+ — CID 59445604

About [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium

[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium (PubChem CID 59445604) has the molecular formula C61H88FNO11PS+ and a molecular weight of 1093.41 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium
• PubChem CID: 59445604
• Molecular Formula: C61H88FNO11PS+
• Molecular Weight: 1093.41 g/mol
• Exact Mass: 1092.58
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium
• SMILES: C[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CN(CCCCCCOCCCCc2ccccc2)C(=O)OC(C)(C)C)ccc1OP(C)(C)=O
• InChI: InChI=1S/C61H88FNO11PS/c1-57(2,3)73-56(68)63(32-18-9-10-19-33-70-34-20-17-23-42-21-13-11-14-22-42)39-50(65)44-26-29-51(74-75(6,7)69)45(35-44)40-76(8)41-53(67)61-54(71-55(72-61)43-24-15-12-16-25-43)37-49-48-28-27-46-36-47(64)30-31-58(46,4)60(48,62)52(66)38-59(49,61)5/h11,13-14,21-22,26,29-31,35-36,43,48-50,52,54-55,65-66H,9-10,12,15-20,23-25,27-28,32-34,37-41H2,1-8H3/q+1/t48-,49-,50?,52-,54+,55+,58-,59-,60-,61+,76?/m0/s1
• InChIKey: YDHCLDPKXOJIJN-QHXWTEGASA-N
• XLogP: 11.83
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.41
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium (CID 59445604) is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium is C[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CN(CCCCCCOCCCCc2ccccc2)C(=O)OC(C)(C)C)ccc1OP(C)(C)=O.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium?

The InChIKey is YDHCLDPKXOJIJN-QHXWTEGASA-N. The full InChI is InChI=1S/C61H88FNO11PS/c1-57(2,3)73-56(68)63(32-18-9-10-19-33-70-34-20-17-23-42-21-13-11-14-22-42)39-50(65)44-26-29-51(74-75(6,7)69)45(35-44)40-76(8)41-53(67)61-54(71-55(72-61)43-24-15-12-16-25-43)37-49-48-28-27-46-36-47(64)30-31-58(46,4)60(48,62)52(66)38-59(49,61)5/h11,13-14,21-22,26,29-31,35-36,43,48-50,52,54-55,65-66H,9-10,12,15-20,23-25,27-28,32-34,37-41H2,1-8H3/q+1/t48-,49-,50?,52-,54+,55+,58-,59-,60-,61+,76?/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium?

[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium has a molecular weight of 1093.41 g/mol, XLogP of 11.83, 23 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl]-[[2-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium is sourced from PubChem (CID 59445604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).