[2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate

C52H64FN3O11P+ — CID 15987255

About [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate

[2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate (PubChem CID 15987255) has the molecular formula C52H64FN3O11P+ and a molecular weight of 957.07 g/mol. Its IUPAC name is [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
• PubChem CID: 15987255
• Molecular Formula: C52H64FN3O11P+
• Molecular Weight: 957.07 g/mol
• Exact Mass: 956.43
• IUPAC Name: [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-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](c5ccc[n+](-c6cc(C(O)CNCCCCCCOCCCCc7ccccc7)ccc6OP(=O)(O)O)c5)O[C@@]4(C(=O)CC#N)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C52H63FN3O11P/c1-49-23-21-39(57)30-38(49)18-19-40-41-31-47-52(45(59)22-24-54,50(41,2)32-46(60)51(40,49)53)66-48(65-47)37-16-12-26-56(34-37)42-29-36(17-20-44(42)67-68(61,62)63)43(58)33-55-25-9-3-4-10-27-64-28-11-8-15-35-13-6-5-7-14-35/h5-7,12-14,16-17,20-21,23,26,29-30,34,40-41,43,46-48,55,58,60H,3-4,8-11,15,18-19,22,25,27-28,31-33H2,1-2H3,(H-,61,62,63)/p+1/t40-,41-,43?,46-,47+,48+,49-,50-,51-,52+/m0/s1
• InChIKey: DFDWORVIEBFPTC-NDGWTDQNSA-O
• XLogP: 7.27
• TPSA: 208.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.07
LogP ≤ 5	7.27
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-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

The IUPAC name of [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate (CID 15987255) is [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-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](c5ccc[n+](-c6cc(C(O)CNCCCCCCOCCCCc7ccccc7)ccc6OP(=O)(O)O)c5)O[C@@]4(C(=O)CC#N)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

The InChIKey is DFDWORVIEBFPTC-NDGWTDQNSA-O. The full InChI is InChI=1S/C52H63FN3O11P/c1-49-23-21-39(57)30-38(49)18-19-40-41-31-47-52(45(59)22-24-54,50(41,2)32-46(60)51(40,49)53)66-48(65-47)37-16-12-26-56(34-37)42-29-36(17-20-44(42)67-68(61,62)63)43(58)33-55-25-9-3-4-10-27-64-28-11-8-15-35-13-6-5-7-14-35/h5-7,12-14,16-17,20-21,23,26,29-30,34,40-41,43,46-48,55,58,60H,3-4,8-11,15,18-19,22,25,27-28,31-33H2,1-2H3,(H-,61,62,63)/p+1/t40-,41-,43?,46-,47+,48+,49-,50-,51-,52+/m0/s1.

What are the key properties of [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?

[2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate has a molecular weight of 957.07 g/mol, XLogP of 7.27, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-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-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 15987255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).