[(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride

C59H86ClN2O13P — CID 160921509

About [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride

[(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride (PubChem CID 160921509) has the molecular formula C59H86ClN2O13P and a molecular weight of 1097.76 g/mol. Its IUPAC name is [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride.

Molecular Properties

• Compound Name: [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride
• PubChem CID: 160921509
• Molecular Formula: C59H86ClN2O13P
• Molecular Weight: 1097.76 g/mol
• Exact Mass: 1096.56
• IUPAC Name: [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride
• SMILES: C[C@H](C[N+](C)(C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.[Cl-]
• InChI: InChI=1S/C59H85N2O13P.ClH/c1-40(37-61(4,5)38-44-32-43(23-26-51(44)74-75(67,68)69)50(64)36-60-29-15-6-7-16-30-70-31-17-14-20-41-18-10-8-11-19-41)55(66)71-39-52(65)59-53(72-56(73-59)42-21-12-9-13-22-42)34-48-47-25-24-45-33-46(62)27-28-57(45,2)54(47)49(63)35-58(48,59)3;/h8,10-11,18-19,23,26-28,32-33,40,42,47-50,53-54,56,60,63-64H,6-7,9,12-17,20-22,24-25,29-31,34-39H2,1-5H3,(H-,67,68,69);1H/t40-,47+,48+,49+,50?,53-,54-,56-,57+,58+,59-;/m1./s1
• InChIKey: JISAHIKZMBSITI-WKZHZTNLSA-N
• XLogP: 5.66
• TPSA: 207.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.76
LogP ≤ 5	5.66
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_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?

The IUPAC name of [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride (CID 160921509) is [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride.

What is the SMILES notation for [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?

The canonical SMILES for [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride is C[C@H](C[N+](C)(C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.[Cl-].

What is the InChIKey of [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?

The InChIKey is JISAHIKZMBSITI-WKZHZTNLSA-N. The full InChI is InChI=1S/C59H85N2O13P.ClH/c1-40(37-61(4,5)38-44-32-43(23-26-51(44)74-75(67,68)69)50(64)36-60-29-15-6-7-16-30-70-31-17-14-20-41-18-10-8-11-19-41)55(66)71-39-52(65)59-53(72-56(73-59)42-21-12-9-13-22-42)34-48-47-25-24-45-33-46(62)27-28-57(45,2)54(47)49(63)35-58(48,59)3;/h8,10-11,18-19,23,26-28,32-33,40,42,47-50,53-54,56,60,63-64H,6-7,9,12-17,20-22,24-25,29-31,34-39H2,1-5H3,(H-,67,68,69);1H/t40-,47+,48+,49+,50?,53-,54-,56-,57+,58+,59-;/m1./s1.

What are the key properties of [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?

[(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride has a molecular weight of 1097.76 g/mol, XLogP of 5.66, 26 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[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-oxoethoxy]-2-methyl-3-oxopropyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride is sourced from PubChem (CID 160921509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).