tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate

C79H101FN2O12P+ — CID 59445600

IUPACtert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(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)COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)CC2)c(OP(C)(C)=O)c1
InChIInChI=1S/C79H101FN2O12P/c1-74(2,3)93-73(87)81(44-24-9-10-25-47-89-48-26-23-29-56-27-15-11-16-28-56)53-67(84)58-36-37-59(68(49-58)94-95(7,8)88)54-82(6)45-41-57(42-46-82)72-91-71-51-66-65-39-38-63-50-64(83)40-43-75(63,4)78(65,80)69(85)52-76(66,5)79(71,92-72)70(86)55-90-77(60-30-17-12-18-31-60,61-32-19-13-20-33-61)62-34-21-14-22-35-62/h11-22,27-28,30-37,40,43,49-50,57,65-67,69,71-72,84-85H,9-10,23-26,29,38-39,41-42,44-48,51-55H2,1-8H3/q+1/t57?,65-,66-,67?,69-,71+,72?,75-,76-,78-,79+,82?/m0/s1
InChIKeyOTYRLGRBCWNUOA-ARVBYHQXSA-N
MW1320.65 g/mol
LogP14.87
Rot. Bonds27

About tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate

tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (PubChem CID 59445600) has the molecular formula C79H101FN2O12P+ and a molecular weight of 1320.65 g/mol. Its IUPAC name is tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
PubChem CID59445600
Molecular FormulaC79H101FN2O12P+
Molecular Weight1320.65 g/mol
Exact Mass1319.71
IUPAC Nametert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(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)COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)CC2)c(OP(C)(C)=O)c1
InChIInChI=1S/C79H101FN2O12P/c1-74(2,3)93-73(87)81(44-24-9-10-25-47-89-48-26-23-29-56-27-15-11-16-28-56)53-67(84)58-36-37-59(68(49-58)94-95(7,8)88)54-82(6)45-41-57(42-46-82)72-91-71-51-66-65-39-38-63-50-64(83)40-43-75(63,4)78(65,80)69(85)52-76(66,5)79(71,92-72)70(86)55-90-77(60-30-17-12-18-31-60,61-32-19-13-20-33-61)62-34-21-14-22-35-62/h11-22,27-28,30-37,40,43,49-50,57,65-67,69,71-72,84-85H,9-10,23-26,29,38-39,41-42,44-48,51-55H2,1-8H3/q+1/t57?,65-,66-,67?,69-,71+,72?,75-,76-,78-,79+,82?/m0/s1
InChIKeyOTYRLGRBCWNUOA-ARVBYHQXSA-N
XLogP14.87
TPSA167.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.65
LogP ≤ 514.87
H-Bond Donors ≤ 52
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate (CID 59445600) is tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is CC(C)(C)OC(=O)N(CCCCCCOCCCCc1ccccc1)CC(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)COC(c4ccccc4)(c4ccccc4)c4ccccc4)O3)CC2)c(OP(C)(C)=O)c1.
What is the InChIKey of tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
The InChIKey is OTYRLGRBCWNUOA-ARVBYHQXSA-N. The full InChI is InChI=1S/C79H101FN2O12P/c1-74(2,3)93-73(87)81(44-24-9-10-25-47-89-48-26-23-29-56-27-15-11-16-28-56)53-67(84)58-36-37-59(68(49-58)94-95(7,8)88)54-82(6)45-41-57(42-46-82)72-91-71-51-66-65-39-38-63-50-64(83)40-43-75(63,4)78(65,80)69(85)52-76(66,5)79(71,92-72)70(86)55-90-77(60-30-17-12-18-31-60,61-32-19-13-20-33-61)62-34-21-14-22-35-62/h11-22,27-28,30-37,40,43,49-50,57,65-67,69,71-72,84-85H,9-10,23-26,29,38-39,41-42,44-48,51-55H2,1-8H3/q+1/t57?,65-,66-,67?,69-,71+,72?,75-,76-,78-,79+,82?/m0/s1.
What are the key properties of tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate?
tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate has a molecular weight of 1320.65 g/mol, XLogP of 14.87, 27 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-dimethylphosphoryloxy-4-[[4-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-(2-trityloxyacetyl)-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]-2-hydroxyethyl]-N-[6-(4-phenylbutoxy)hexyl]carbamate is sourced from PubChem (CID 59445600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).