[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

C60H88ClN2O13P — CID 87665811

IUPAC[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
SMILESCC[N+](CC)(Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O)C(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C.[Cl-]
InChIInChI=1S/C60H87N2O13P.ClH/c1-6-62(7-2,39-45-34-44(25-28-52(45)75-76(68,69)70)51(65)38-61-31-17-8-9-18-32-71-33-19-16-22-42-20-12-10-13-21-42)41(3)56(67)72-40-53(66)60-54(73-57(74-60)43-23-14-11-15-24-43)36-49-48-27-26-46-35-47(63)29-30-58(46,4)55(48)50(64)37-59(49,60)5;/h10,12-13,20-21,25,28-30,34-35,41,43,48-51,54-55,57,61,64-65H,6-9,11,14-19,22-24,26-27,31-33,36-40H2,1-5H3,(H-,68,69,70);1H/t41?,48?,49?,50?,51?,54-,55?,57+,58-,59-,60+;/m0./s1
InChIKeyMGAUNSFHZZLODA-AANUWJKDSA-N
MW1111.79 g/mol
LogP6.19
Rot. Bonds27

About [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

[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 (PubChem CID 87665811) has the molecular formula C60H88ClN2O13P and a molecular weight of 1111.79 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID87665811
Molecular FormulaC60H88ClN2O13P
Molecular Weight1111.79 g/mol
Exact Mass1110.57
IUPAC Name[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
SMILESCC[N+](CC)(Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O)C(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C.[Cl-]
InChIInChI=1S/C60H87N2O13P.ClH/c1-6-62(7-2,39-45-34-44(25-28-52(45)75-76(68,69)70)51(65)38-61-31-17-8-9-18-32-71-33-19-16-22-42-20-12-10-13-21-42)41(3)56(67)72-40-53(66)60-54(73-57(74-60)43-23-14-11-15-24-43)36-49-48-27-26-46-35-47(63)29-30-58(46,4)55(48)50(64)37-59(49,60)5;/h10,12-13,20-21,25,28-30,34-35,41,43,48-51,54-55,57,61,64-65H,6-9,11,14-19,22-24,26-27,31-33,36-40H2,1-5H3,(H-,68,69,70);1H/t41?,48?,49?,50?,51?,54-,55?,57+,58-,59-,60+;/m0./s1
InChIKeyMGAUNSFHZZLODA-AANUWJKDSA-N
XLogP6.19
TPSA207.38 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.79
LogP ≤ 56.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

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 [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 with MolForge

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Related Compounds

[(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
[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
[(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
[(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
[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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC[N+](CC)(Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O)C(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)C3C(O)C[C@@]12C.[Cl-].
What is the InChIKey of [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?
The InChIKey is MGAUNSFHZZLODA-AANUWJKDSA-N. The full InChI is InChI=1S/C60H87N2O13P.ClH/c1-6-62(7-2,39-45-34-44(25-28-52(45)75-76(68,69)70)51(65)38-61-31-17-8-9-18-32-71-33-19-16-22-42-20-12-10-13-21-42)41(3)56(67)72-40-53(66)60-54(73-57(74-60)43-23-14-11-15-24-43)36-49-48-27-26-46-35-47(63)29-30-58(46,4)55(48)50(64)37-59(49,60)5;/h10,12-13,20-21,25,28-30,34-35,41,43,48-51,54-55,57,61,64-65H,6-9,11,14-19,22-24,26-27,31-33,36-40H2,1-5H3,(H-,68,69,70);1H/t41?,48?,49?,50?,51?,54-,55?,57+,58-,59-,60+;/m0./s1.
What are the key properties of [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?
[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 has a molecular weight of 1111.79 g/mol, XLogP of 6.19, 27 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 87665811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).