[5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate

C41H59FN2O11P+ — CID 59445619

IUPAC[5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(C[N+]2(C)CCC(C3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)CC2)c(OP(=O)(O)O)c1
InChIInChI=1S/C41H58FN2O11P/c1-37(2,3)43-21-31(47)25-7-8-26(32(17-25)55-56(50,51)52)22-44(6)15-12-24(13-16-44)36-53-35-19-30-29-10-9-27-18-28(46)11-14-38(27,4)40(29,42)33(48)20-39(30,5)41(35,54-36)34(49)23-45/h7-8,11,14,17-18,24,29-31,33,35-36,43,45,47-48H,9-10,12-13,15-16,19-23H2,1-6H3,(H-,50,51,52)/p+1/t24?,29-,30-,31?,33-,35+,36?,38-,39-,40-,41+,44?/m0/s1
InChIKeyJWCHNZARHNTAHA-SXDQMRKBSA-O
MW805.90 g/mol
LogP3.96
Rot. Bonds10

About [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate

[5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate (PubChem CID 59445619) has the molecular formula C41H59FN2O11P+ and a molecular weight of 805.90 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate
PubChem CID59445619
Molecular FormulaC41H59FN2O11P+
Molecular Weight805.90 g/mol
Exact Mass805.38
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate
SMILESCC(C)(C)NCC(O)c1ccc(C[N+]2(C)CCC(C3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)CC2)c(OP(=O)(O)O)c1
InChIInChI=1S/C41H58FN2O11P/c1-37(2,3)43-21-31(47)25-7-8-26(32(17-25)55-56(50,51)52)22-44(6)15-12-24(13-16-44)36-53-35-19-30-29-10-9-27-18-28(46)11-14-38(27,4)40(29,42)33(48)20-39(30,5)41(35,54-36)34(49)23-45/h7-8,11,14,17-18,24,29-31,33,35-36,43,45,47-48H,9-10,12-13,15-16,19-23H2,1-6H3,(H-,50,51,52)/p+1/t24?,29-,30-,31?,33-,35+,36?,38-,39-,40-,41+,44?/m0/s1
InChIKeyJWCHNZARHNTAHA-SXDQMRKBSA-O
XLogP3.96
TPSA192.08 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.90
LogP ≤ 53.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate?
The IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate (CID 59445619) is [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate.
What is the SMILES notation for [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate?
The canonical SMILES for [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate is CC(C)(C)NCC(O)c1ccc(C[N+]2(C)CCC(C3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)CC2)c(OP(=O)(O)O)c1.
What is the InChIKey of [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate?
The InChIKey is JWCHNZARHNTAHA-SXDQMRKBSA-O. The full InChI is InChI=1S/C41H58FN2O11P/c1-37(2,3)43-21-31(47)25-7-8-26(32(17-25)55-56(50,51)52)22-44(6)15-12-24(13-16-44)36-53-35-19-30-29-10-9-27-18-28(46)11-14-38(27,4)40(29,42)33(48)20-39(30,5)41(35,54-36)34(49)23-45/h7-8,11,14,17-18,24,29-31,33,35-36,43,45,47-48H,9-10,12-13,15-16,19-23H2,1-6H3,(H-,50,51,52)/p+1/t24?,29-,30-,31?,33-,35+,36?,38-,39-,40-,41+,44?/m0/s1.
What are the key properties of [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate?
[5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate has a molecular weight of 805.90 g/mol, XLogP of 3.96, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)-1-hydroxyethyl]-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]phenyl] dihydrogen phosphate is sourced from PubChem (CID 59445619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).