2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium

C57H82F2N2O15P+ — CID 58014233

IUPAC2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium
SMILESCC[N+](CC)(CCOC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OCOP(=O)(O)O
InChIInChI=1S/C57H81F2N2O15P/c1-7-61(8-2,36-41-30-40(21-22-48(41)73-38-74-77(67,68)69)47(63)35-60-25-15-9-10-16-27-70-28-17-14-20-39-18-12-11-13-19-39)26-29-71-52(66)72-37-50(65)57-51(75-53(3,4)76-57)33-43-44-32-46(58)45-31-42(62)23-24-54(45,5)56(44,59)49(64)34-55(43,57)6/h11-13,18-19,21-24,30-31,43-44,46-47,49,51,60,63-64H,7-10,14-17,20,25-29,32-38H2,1-6H3,(H-,67,68,69)/p+1/t43-,44-,46-,47?,49-,51+,54-,55-,56-,57+/m0/s1
InChIKeyBDPQNZGYIIDVIU-YYISZNDOSA-O
MW1104.25 g/mol
LogP8.25
Rot. Bonds29

About 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium

2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium (PubChem CID 58014233) has the molecular formula C57H82F2N2O15P+ and a molecular weight of 1104.25 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium.

Molecular Properties

Compound Name2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium
PubChem CID58014233
Molecular FormulaC57H82F2N2O15P+
Molecular Weight1104.25 g/mol
Exact Mass1103.54
IUPAC Name2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium
SMILESCC[N+](CC)(CCOC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OCOP(=O)(O)O
InChIInChI=1S/C57H81F2N2O15P/c1-7-61(8-2,36-41-30-40(21-22-48(41)73-38-74-77(67,68)69)47(63)35-60-25-15-9-10-16-27-70-28-17-14-20-39-18-12-11-13-19-39)26-29-71-52(66)72-37-50(65)57-51(75-53(3,4)76-57)33-43-44-32-46(58)45-31-42(62)23-24-54(45,5)56(44,59)49(64)34-55(43,57)6/h11-13,18-19,21-24,30-31,43-44,46-47,49,51,60,63-64H,7-10,14-17,20,25-29,32-38H2,1-6H3,(H-,67,68,69)/p+1/t43-,44-,46-,47?,49-,51+,54-,55-,56-,57+/m0/s1
InChIKeyBDPQNZGYIIDVIU-YYISZNDOSA-O
XLogP8.25
TPSA225.84 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.25
LogP ≤ 58.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium?
The IUPAC name of 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium (CID 58014233) is 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium.
What is the SMILES notation for 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium?
The canonical SMILES for 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium is CC[N+](CC)(CCOC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C)Cc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1OCOP(=O)(O)O.
What is the InChIKey of 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium?
The InChIKey is BDPQNZGYIIDVIU-YYISZNDOSA-O. The full InChI is InChI=1S/C57H81F2N2O15P/c1-7-61(8-2,36-41-30-40(21-22-48(41)73-38-74-77(67,68)69)47(63)35-60-25-15-9-10-16-27-70-28-17-14-20-39-18-12-11-13-19-39)26-29-71-52(66)72-37-50(65)57-51(75-53(3,4)76-57)33-43-44-32-46(58)45-31-42(62)23-24-54(45,5)56(44,59)49(64)34-55(43,57)6/h11-13,18-19,21-24,30-31,43-44,46-47,49,51,60,63-64H,7-10,14-17,20,25-29,32-38H2,1-6H3,(H-,67,68,69)/p+1/t43-,44-,46-,47?,49-,51+,54-,55-,56-,57+/m0/s1.
What are the key properties of 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium?
2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium has a molecular weight of 1104.25 g/mol, XLogP of 8.25, 29 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]carbonyloxyethyl-diethyl-[[5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]-2-(phosphonooxymethoxy)phenyl]methyl]azanium is sourced from PubChem (CID 58014233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).