[(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride

C61H91ClN3O13P — CID 44595443

IUPAC[(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)[C@@H](N)CCCC[N+](C)(C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O.[Cl-]
InChIInChI=1S/C61H90N3O13P.ClH/c1-59-30-29-47(65)36-46(59)26-27-48-49-37-55-61(60(49,2)38-51(66)56(48)59,76-58(75-55)43-22-11-8-12-23-43)54(68)41-74-57(69)50(62)24-13-16-32-64(3,4)40-45-35-44(25-28-53(45)77-78(70,71)72)52(67)39-63-31-15-5-6-17-33-73-34-18-14-21-42-19-9-7-10-20-42;/h7,9-10,19-20,25,28-30,35-36,43,48-52,55-56,58,63,66-67H,5-6,8,11-18,21-24,26-27,31-34,37-41,62H2,1-4H3,(H-,70,71,72);1H/t48?,49?,50-,51?,52?,55+,56?,58+,59-,60-,61+;/m0./s1
InChIKeyCJNXFXQQYXPUPO-KKOYULAYSA-N
MW1140.83 g/mol
LogP5.52
Rot. Bonds29

About [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride

[(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride (PubChem CID 44595443) has the molecular formula C61H91ClN3O13P and a molecular weight of 1140.83 g/mol. Its IUPAC name is [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride.

Molecular Properties

Compound Name[(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride
PubChem CID44595443
Molecular FormulaC61H91ClN3O13P
Molecular Weight1140.83 g/mol
Exact Mass1139.60
IUPAC Name[(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride
SMILESC[C@]12C=CC(=O)C=C1CCC1C2C(O)C[C@@]2(C)C1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)COC(=O)[C@@H](N)CCCC[N+](C)(C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O.[Cl-]
InChIInChI=1S/C61H90N3O13P.ClH/c1-59-30-29-47(65)36-46(59)26-27-48-49-37-55-61(60(49,2)38-51(66)56(48)59,76-58(75-55)43-22-11-8-12-23-43)54(68)41-74-57(69)50(62)24-13-16-32-64(3,4)40-45-35-44(25-28-53(45)77-78(70,71)72)52(67)39-63-31-15-5-6-17-33-73-34-18-14-21-42-19-9-7-10-20-42;/h7,9-10,19-20,25,28-30,35-36,43,48-52,55-56,58,63,66-67H,5-6,8,11-18,21-24,26-27,31-34,37-41,62H2,1-4H3,(H-,70,71,72);1H/t48?,49?,50-,51?,52?,55+,56?,58+,59-,60-,61+;/m0./s1
InChIKeyCJNXFXQQYXPUPO-KKOYULAYSA-N
XLogP5.52
TPSA233.40 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001140.83
LogP ≤ 55.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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'}

Analyze [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride with MolForge

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Related Compounds

[(5S)-5-amino-6-[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-oxoethoxy]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium
CID 44595444
[(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
[1-[2-[(4S,6R,8S,9S,11S,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]-1-oxopropan-2-yl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium chloride
CID 87665811
[2-[2-[(4R,6R,8S,9S,11S,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-oxoethyl]-diethyl-[[5-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium chloride
CID 44595016
[2-[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-oxoethoxy]-2-oxoethyl]-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium
CID 44594736
[2-[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-oxoethyl]-diethyl-[[5-[(1R)-1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]azanium
CID 58014105
[2-[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-oxoethyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium
CID 58014205
[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
[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
[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] 3-[3-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-2-methylimidazol-3-ium-1-yl]propanoate
CID 58014099
[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] (2S)-5-(diaminomethylideneamino)-2-[[1-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]pyridin-1-ium-3-carbonyl]amino]pentanoate
CID 160665480
[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

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?
The IUPAC name of [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride (CID 44595443) is [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride.
What is the SMILES notation for [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?
The canonical SMILES for [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride 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)[C@@H](N)CCCC[N+](C)(C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O.[Cl-].
What is the InChIKey of [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?
The InChIKey is CJNXFXQQYXPUPO-KKOYULAYSA-N. The full InChI is InChI=1S/C61H90N3O13P.ClH/c1-59-30-29-47(65)36-46(59)26-27-48-49-37-55-61(60(49,2)38-51(66)56(48)59,76-58(75-55)43-22-11-8-12-23-43)54(68)41-74-57(69)50(62)24-13-16-32-64(3,4)40-45-35-44(25-28-53(45)77-78(70,71)72)52(67)39-63-31-15-5-6-17-33-73-34-18-14-21-42-19-9-7-10-20-42;/h7,9-10,19-20,25,28-30,35-36,43,48-52,55-56,58,63,66-67H,5-6,8,11-18,21-24,26-27,31-34,37-41,62H2,1-4H3,(H-,70,71,72);1H/t48?,49?,50-,51?,52?,55+,56?,58+,59-,60-,61+;/m0./s1.
What are the key properties of [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride?
[(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride has a molecular weight of 1140.83 g/mol, XLogP of 5.52, 29 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-amino-6-[2-[(4R,6R,8S,9S,11S,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]-6-oxohexyl]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-dimethylazanium chloride is sourced from PubChem (CID 44595443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).