[2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate

C60H80N2O13P+ — CID 87665825

About [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate

[2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate (PubChem CID 87665825) has the molecular formula C60H80N2O13P+ and a molecular weight of 1068.27 g/mol. Its IUPAC name is [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate.

Molecular Properties

• Compound Name: [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate
• PubChem CID: 87665825
• Molecular Formula: C60H80N2O13P+
• Molecular Weight: 1068.27 g/mol
• Exact Mass: 1067.54
• IUPAC Name: [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate
• SMILES: C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)Cc1cc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OP(=O)(O)O)cc1
• InChI: InChI=1S/C60H79N2O13P/c1-58-27-24-47(63)35-46(58)21-22-48-49-36-54-60(59(49,2)37-50(64)56(48)58,74-57(73-54)43-18-9-6-10-19-43)53(66)40-72-55(67)33-42-25-29-62(30-26-42)39-45-34-44(20-23-52(45)75-76(68,69)70)51(65)38-61-28-12-3-4-13-31-71-32-14-11-17-41-15-7-5-8-16-41/h5,7-8,15-16,20,23-27,29-30,34-35,43,48-51,54,56-57,61,64-65H,3-4,6,9-14,17-19,21-22,28,31-33,36-40H2,1-2H3,(H-,68,69,70)/p+1/t48?,49?,50?,51?,54-,56?,57-,58+,59+,60-/m1/s1
• InChIKey: SZJWMIWIZCNQPE-IBGNBEOTSA-O
• XLogP: 8.32
• TPSA: 211.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.27
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate?

The IUPAC name of [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate (CID 87665825) is [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate.

What is the SMILES notation for [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate?

The canonical SMILES for [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate is C[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)Cc1cc[n+](Cc2cc(C(O)CNCCCCCCOCCCCc3ccccc3)ccc2OP(=O)(O)O)cc1.

What is the InChIKey of [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate?

The InChIKey is SZJWMIWIZCNQPE-IBGNBEOTSA-O. The full InChI is InChI=1S/C60H79N2O13P/c1-58-27-24-47(63)35-46(58)21-22-48-49-36-54-60(59(49,2)37-50(64)56(48)58,74-57(73-54)43-18-9-6-10-19-43)53(66)40-72-55(67)33-42-25-29-62(30-26-42)39-45-34-44(20-23-52(45)75-76(68,69)70)51(65)38-61-28-12-3-4-13-31-71-32-14-11-17-41-15-7-5-8-16-41/h5,7-8,15-16,20,23-27,29-30,34-35,43,48-51,54,56-57,61,64-65H,3-4,6,9-14,17-19,21-22,28,31-33,36-40H2,1-2H3,(H-,68,69,70)/p+1/t48?,49?,50?,51?,54-,56?,57-,58+,59+,60-/m1/s1.

What are the key properties of [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate?

[2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate has a molecular weight of 1068.27 g/mol, XLogP of 8.32, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,6R,8S,9S,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-phosphonooxyphenyl]methyl]pyridin-1-ium-4-yl]acetate is sourced from PubChem (CID 87665825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).