[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium

C54H76FNO11PS+ — CID 15987170

IUPAC[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium
SMILESC[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O
InChIInChI=1S/C54H75FNO11PS/c1-51-26-25-42(57)31-41(51)22-23-43-44-32-49-54(52(44,2)33-47(59)53(43,51)55,66-50(65-49)38-19-10-7-11-20-38)48(60)36-69(3)35-40-30-39(21-24-46(40)67-68(61,62)63)45(58)34-56-27-13-4-5-14-28-64-29-15-12-18-37-16-8-6-9-17-37/h6,8-9,16-17,21,24-26,30-31,38,43-45,47,49-50,56,58-59H,4-5,7,10-15,18-20,22-23,27-29,32-36H2,1-3H3,(H-,61,62,63)/p+1/t43-,44-,45?,47-,49+,50+,51-,52-,53-,54+,69?/m0/s1
InChIKeyKMWPBKYRANIRKU-BVOQPQFESA-O
MW997.24 g/mol
LogP8.74
Rot. Bonds23

About [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium

[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium (PubChem CID 15987170) has the molecular formula C54H76FNO11PS+ and a molecular weight of 997.24 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium.

Molecular Properties

Compound Name[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium
PubChem CID15987170
Molecular FormulaC54H76FNO11PS+
Molecular Weight997.24 g/mol
Exact Mass996.49
IUPAC Name[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium
SMILESC[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O
InChIInChI=1S/C54H75FNO11PS/c1-51-26-25-42(57)31-41(51)22-23-43-44-32-49-54(52(44,2)33-47(59)53(43,51)55,66-50(65-49)38-19-10-7-11-20-38)48(60)36-69(3)35-40-30-39(21-24-46(40)67-68(61,62)63)45(58)34-56-27-13-4-5-14-28-64-29-15-12-18-37-16-8-6-9-17-37/h6,8-9,16-17,21,24-26,30-31,38,43-45,47,49-50,56,58-59H,4-5,7,10-15,18-20,22-23,27-29,32-36H2,1-3H3,(H-,61,62,63)/p+1/t43-,44-,45?,47-,49+,50+,51-,52-,53-,54+,69?/m0/s1
InChIKeyKMWPBKYRANIRKU-BVOQPQFESA-O
XLogP8.74
TPSA181.08 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.24
LogP ≤ 58.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium with MolForge

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Related Compounds

[2-[[3-[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]imidazol-1-ium-1-yl]methyl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
CID 59445532
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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-dimethylphosphoryloxy-5-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4-phenylbutoxy)hexyl]amino]ethyl]phenyl]methyl]-methylsulfanium
CID 59445604
[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-[3-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-8-(2-cyanoacetyl)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]pyridin-1-ium-1-yl]-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
CID 15987255
[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-[(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-[(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
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium?
The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium (CID 15987170) is [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium.
What is the SMILES notation for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium?
The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium is C[S+](CC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OP(=O)(O)O.
What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium?
The InChIKey is KMWPBKYRANIRKU-BVOQPQFESA-O. The full InChI is InChI=1S/C54H75FNO11PS/c1-51-26-25-42(57)31-41(51)22-23-43-44-32-49-54(52(44,2)33-47(59)53(43,51)55,66-50(65-49)38-19-10-7-11-20-38)48(60)36-69(3)35-40-30-39(21-24-46(40)67-68(61,62)63)45(58)34-56-27-13-4-5-14-28-64-29-15-12-18-37-16-8-6-9-17-37/h6,8-9,16-17,21,24-26,30-31,38,43-45,47,49-50,56,58-59H,4-5,7,10-15,18-20,22-23,27-29,32-36H2,1-3H3,(H-,61,62,63)/p+1/t43-,44-,45?,47-,49+,50+,51-,52-,53-,54+,69?/m0/s1.
What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium?
[2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium has a molecular weight of 997.24 g/mol, XLogP of 8.74, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-cyclohexyl-12-fluoro-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]-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-phosphonooxyphenyl]methyl]-methylsulfanium is sourced from PubChem (CID 15987170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).