[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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate

C63H81N3O13P+ — CID 58014232

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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate

[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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate (PubChem CID 58014232) has the molecular formula C63H81N3O13P+ and a molecular weight of 1119.32 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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate.

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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate
• PubChem CID: 58014232
• Molecular Formula: C63H81N3O13P+
• Molecular Weight: 1119.32 g/mol
• Exact Mass: 1118.55
• 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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate
• 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)c1ccc(-n2cc[n+](Cc3cc(C(O)CNCCCCCCOCCCCc4ccccc4)ccc3OP(=O)(O)O)c2)cc1
• InChI: InChI=1S/C63H80N3O13P/c1-61-29-28-50(67)36-48(61)23-26-51-52-37-57-63(62(52,2)38-53(68)58(51)61,78-60(77-57)45-18-9-6-10-19-45)56(70)41-76-59(71)44-20-24-49(25-21-44)66-32-31-65(42-66)40-47-35-46(22-27-55(47)79-80(72,73)74)54(69)39-64-30-12-3-4-13-33-75-34-14-11-17-43-15-7-5-8-16-43/h5,7-8,15-16,20-22,24-25,27-29,31-32,35-36,42,45,51-54,57-58,60,64,68-69H,3-4,6,9-14,17-19,23,26,30,33-34,37-41H2,1-2H3,(H-,72,73,74)/p+1/t51-,52-,53-,54?,57+,58+,60+,61-,62-,63+/m0/s1
• InChIKey: GXYQIXIRGJTTFT-OHXHKCPVSA-O
• XLogP: 9.18
• TPSA: 216.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.32
LogP ≤ 5	9.18
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': '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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate?

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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate (CID 58014232) 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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate.

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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate?

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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate 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)c1ccc(-n2cc[n+](Cc3cc(C(O)CNCCCCCCOCCCCc4ccccc4)ccc3OP(=O)(O)O)c2)cc1.

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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate?

The InChIKey is GXYQIXIRGJTTFT-OHXHKCPVSA-O. The full InChI is InChI=1S/C63H80N3O13P/c1-61-29-28-50(67)36-48(61)23-26-51-52-37-57-63(62(52,2)38-53(68)58(51)61,78-60(77-57)45-18-9-6-10-19-45)56(70)41-76-59(71)44-20-24-49(25-21-44)66-32-31-65(42-66)40-47-35-46(22-27-55(47)79-80(72,73)74)54(69)39-64-30-12-3-4-13-33-75-34-14-11-17-43-15-7-5-8-16-43/h5,7-8,15-16,20-22,24-25,27-29,31-32,35-36,42,45,51-54,57-58,60,64,68-69H,3-4,6,9-14,17-19,23,26,30,33-34,37-41H2,1-2H3,(H-,72,73,74)/p+1/t51-,52-,53-,54?,57+,58+,60+,61-,62-,63+/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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate?

[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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate has a molecular weight of 1119.32 g/mol, XLogP of 9.18, 25 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] 4-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]imidazol-3-ium-1-yl]benzoate is sourced from PubChem (CID 58014232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).