[2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate

C53H75FN2O12P+ — CID 59445572

IUPAC[2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4OC(C5CC[N+](C)(Cc6ccc(C(O)CNCCCCCCOCCCCc7ccccc7)cc6OP(=O)(O)O)CC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C53H74FN2O12P/c1-50-23-20-41(58)30-40(50)18-19-42-43-31-48-53(47(61)35-57,51(43,2)32-46(60)52(42,50)54)67-49(66-48)37-21-25-56(3,26-22-37)34-39-17-16-38(29-45(39)68-69(62,63)64)44(59)33-55-24-10-4-5-11-27-65-28-12-9-15-36-13-7-6-8-14-36/h6-8,13-14,16-17,20,23,29-30,37,42-44,46,48-49,55,57,59-60H,4-5,9-12,15,18-19,21-22,24-28,31-35H2,1-3H3,(H-,62,63,64)/p+1/t37?,42-,43-,44?,46-,48+,49?,50-,51-,52-,53+,56?/m0/s1
InChIKeyHJOYRDZVAJONPX-JNLBZQMGSA-O
MW982.16 g/mol
LogP6.76
Rot. Bonds22

About [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate

[2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate (PubChem CID 59445572) has the molecular formula C53H75FN2O12P+ and a molecular weight of 982.16 g/mol. Its IUPAC name is [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
PubChem CID59445572
Molecular FormulaC53H75FN2O12P+
Molecular Weight982.16 g/mol
Exact Mass981.50
IUPAC Name[2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate
SMILESC[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4OC(C5CC[N+](C)(Cc6ccc(C(O)CNCCCCCCOCCCCc7ccccc7)cc6OP(=O)(O)O)CC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C53H74FN2O12P/c1-50-23-20-41(58)30-40(50)18-19-42-43-31-48-53(47(61)35-57,51(43,2)32-46(60)52(42,50)54)67-49(66-48)37-21-25-56(3,26-22-37)34-39-17-16-38(29-45(39)68-69(62,63)64)44(59)33-55-24-10-4-5-11-27-65-28-12-9-15-36-13-7-6-8-14-36/h6-8,13-14,16-17,20,23,29-30,37,42-44,46,48-49,55,57,59-60H,4-5,9-12,15,18-19,21-22,24-28,31-35H2,1-3H3,(H-,62,63,64)/p+1/t37?,42-,43-,44?,46-,48+,49?,50-,51-,52-,53+,56?/m0/s1
InChIKeyHJOYRDZVAJONPX-JNLBZQMGSA-O
XLogP6.76
TPSA201.31 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500982.16
LogP ≤ 56.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?
The IUPAC name of [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate (CID 59445572) is [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate is C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@H]4OC(C5CC[N+](C)(Cc6ccc(C(O)CNCCCCCCOCCCCc7ccccc7)cc6OP(=O)(O)O)CC5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?
The InChIKey is HJOYRDZVAJONPX-JNLBZQMGSA-O. The full InChI is InChI=1S/C53H74FN2O12P/c1-50-23-20-41(58)30-40(50)18-19-42-43-31-48-53(47(61)35-57,51(43,2)32-46(60)52(42,50)54)67-49(66-48)37-21-25-56(3,26-22-37)34-39-17-16-38(29-45(39)68-69(62,63)64)44(59)33-55-24-10-4-5-11-27-65-28-12-9-15-36-13-7-6-8-14-36/h6-8,13-14,16-17,20,23,29-30,37,42-44,46,48-49,55,57,59-60H,4-5,9-12,15,18-19,21-22,24-28,31-35H2,1-3H3,(H-,62,63,64)/p+1/t37?,42-,43-,44?,46-,48+,49?,50-,51-,52-,53+,56?/m0/s1.
What are the key properties of [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate?
[2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate has a molecular weight of 982.16 g/mol, XLogP of 6.76, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]-1-methylpiperidin-1-ium-1-yl]methyl]-5-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59445572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).