[2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate

C56H76FN3O11P+ — CID 59445532

About [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate

[2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate (PubChem CID 59445532) has the molecular formula C56H76FN3O11P+ and a molecular weight of 1017.21 g/mol. Its IUPAC name is [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
• PubChem CID: 59445532
• Molecular Formula: C56H76FN3O11P+
• Molecular Weight: 1017.21 g/mol
• Exact Mass: 1016.52
• IUPAC Name: [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)O[C@@]4(C(=O)Cn4cc[n+](Cc5cc(C(O)CNCCCCCCOCCCCc6ccccc6)ccc5OP(=O)(O)O)c4)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C56H75FN3O11P/c1-53-25-24-44(61)32-43(53)21-22-45-46-33-51-56(54(46,2)34-49(63)55(45,53)57,70-52(69-51)40-18-9-6-10-19-40)50(64)37-60-28-27-59(38-60)36-42-31-41(20-23-48(42)71-72(65,66)67)47(62)35-58-26-12-3-4-13-29-68-30-14-11-17-39-15-7-5-8-16-39/h5,7-8,15-16,20,23-25,27-28,31-32,38,40,45-47,49,51-52,58,62-63H,3-4,6,9-14,17-19,21-22,26,29-30,33-37H2,1-2H3,(H-,65,66,67)/p+1/t45-,46-,47?,49-,51+,52+,53-,54-,55-,56+/m0/s1
• InChIKey: SCALDYWVCHAPLR-RZDLPGABSA-O
• XLogP: 8.13
• TPSA: 189.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.21
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

The IUPAC name of [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate (CID 59445532) is [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4O[C@@H](C5CCCCC5)O[C@@]4(C(=O)Cn4cc[n+](Cc5cc(C(O)CNCCCCCCOCCCCc6ccccc6)ccc5OP(=O)(O)O)c4)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

The InChIKey is SCALDYWVCHAPLR-RZDLPGABSA-O. The full InChI is InChI=1S/C56H75FN3O11P/c1-53-25-24-44(61)32-43(53)21-22-45-46-33-51-56(54(46,2)34-49(63)55(45,53)57,70-52(69-51)40-18-9-6-10-19-40)50(64)37-60-28-27-59(38-60)36-42-31-41(20-23-48(42)71-72(65,66)67)47(62)35-58-26-12-3-4-13-29-68-30-14-11-17-39-15-7-5-8-16-39/h5,7-8,15-16,20,23-25,27-28,31-32,38,40,45-47,49,51-52,58,62-63H,3-4,6,9-14,17-19,21-22,26,29-30,33-37H2,1-2H3,(H-,65,66,67)/p+1/t45-,46-,47?,49-,51+,52+,53-,54-,55-,56+/m0/s1.

What are the key properties of [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

[2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate has a molecular weight of 1017.21 g/mol, XLogP of 8.13, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[3-[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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59445532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).