[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate

C61H82N2O14P+ — CID 58014266

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate (PubChem CID 58014266) has the molecular formula C61H82N2O14P+ and a molecular weight of 1098.30 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate
• PubChem CID: 58014266
• Molecular Formula: C61H82N2O14P+
• Molecular Weight: 1098.30 g/mol
• Exact Mass: 1097.55
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)Cc1ccc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OCOP(=O)(O)O)c1
• InChI: InChI=1S/C61H81N2O14P/c1-59-27-26-48(64)34-47(59)23-24-49-50-35-55-61(60(50,2)36-51(65)57(49)59,77-58(76-55)44-20-9-6-10-21-44)54(67)40-73-56(68)32-43-19-15-29-63(38-43)39-46-33-45(22-25-53(46)74-41-75-78(69,70)71)52(66)37-62-28-12-3-4-13-30-72-31-14-11-18-42-16-7-5-8-17-42/h5,7-8,15-17,19,22,25-27,29,33-34,38,44,49-52,55,57-58,62,65-66H,3-4,6,9-14,18,20-21,23-24,28,30-32,35-37,39-41H2,1-2H3,(H-,69,70,71)/p+1/t49-,50-,51-,52?,55+,57+,58+,59-,60-,61+/m0/s1
• InChIKey: MLDIJVWFKJTRRO-WPVLFRAGSA-O
• XLogP: 8.29
• TPSA: 220.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.30
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate?

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate (CID 58014266) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate.

What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate?

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)Cc1ccc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OCOP(=O)(O)O)c1.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate?

The InChIKey is MLDIJVWFKJTRRO-WPVLFRAGSA-O. The full InChI is InChI=1S/C61H81N2O14P/c1-59-27-26-48(64)34-47(59)23-24-49-50-35-55-61(60(50,2)36-51(65)57(49)59,77-58(76-55)44-20-9-6-10-21-44)54(67)40-73-56(68)32-43-19-15-29-63(38-43)39-46-33-45(22-25-53(46)74-41-75-78(69,70)71)52(66)37-62-28-12-3-4-13-30-72-31-14-11-18-42-16-7-5-8-17-42/h5,7-8,15-17,19,22,25-27,29,33-34,38,44,49-52,55,57-58,62,65-66H,3-4,6,9-14,18,20-21,23-24,28,30-32,35-37,39-41H2,1-2H3,(H-,69,70,71)/p+1/t49-,50-,51-,52?,55+,57+,58+,59-,60-,61+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate?

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate has a molecular weight of 1098.30 g/mol, XLogP of 8.29, 27 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-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-[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]pyridin-1-ium-3-yl]acetate is sourced from PubChem (CID 58014266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).