[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

C87H141Cl6N2O18P — CID 91499509

IUPAC[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)O[C@@H](O)C1(CN1CCCC1)N(C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C87H141Cl6N2O18P/c1-7-11-15-19-23-27-29-33-37-41-51-61-76(97)106-72(59-45-39-35-31-25-21-17-13-9-3)65-75(96)95(82(101)105-69-86(88,89)90)85(68-94-63-53-54-64-94)80(109-78(99)66-73(60-46-40-36-32-26-22-18-14-10-4)107-77(98)62-52-42-38-34-30-28-24-20-16-12-8-2)79(74(108-81(85)100)67-104-83(102)110-84(5,6)87(91,92)93)113-114(103,111-70-55-47-43-48-56-70)112-71-57-49-44-50-58-71/h43-44,47-50,55-58,72-74,79-81,100H,7-42,45-46,51-54,59-69H2,1-6H3/t72-,73-,74-,79-,80+,81-,85?/m1/s1
InChIKeyXPYPDBKOGSPSGA-RDPINOKDSA-N
MW1746.77 g/mol
LogP25.59
Rot. Bonds64

About [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate

[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (PubChem CID 91499509) has the molecular formula C87H141Cl6N2O18P and a molecular weight of 1746.77 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
PubChem CID91499509
Molecular FormulaC87H141Cl6N2O18P
Molecular Weight1746.77 g/mol
Exact Mass1742.80
IUPAC Name[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)O[C@@H](O)C1(CN1CCCC1)N(C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C87H141Cl6N2O18P/c1-7-11-15-19-23-27-29-33-37-41-51-61-76(97)106-72(59-45-39-35-31-25-21-17-13-9-3)65-75(96)95(82(101)105-69-86(88,89)90)85(68-94-63-53-54-64-94)80(109-78(99)66-73(60-46-40-36-32-26-22-18-14-10-4)107-77(98)62-52-42-38-34-30-28-24-20-16-12-8-2)79(74(108-81(85)100)67-104-83(102)110-84(5,6)87(91,92)93)113-114(103,111-70-55-47-43-48-56-70)112-71-57-49-44-50-58-71/h43-44,47-50,55-58,72-74,79-81,100H,7-42,45-46,51-54,59-69H2,1-6H3/t72-,73-,74-,79-,80+,81-,85?/m1/s1
InChIKeyXPYPDBKOGSPSGA-RDPINOKDSA-N
XLogP25.59
TPSA238.50 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds64
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001746.77
LogP ≤ 525.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-3-diphenoxyphosphoryloxy-5-(2,2,2-trichloroethoxycarbonylamino)-2-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 173255936
[(2R,4R,5S,6R)-3-[bis[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-3-(pyrrolidin-1-ylmethyl)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 90936849
(4S)-4-[[(3R)-3-decanoyloxytetradecanoyl]amino]-5-[(2R,3S,4R,5S,6R)-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-2-yl]oxypentanoic acid
CID 87597135
[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-[(2S)-2-[[(3R)-3-dodecanoyloxytetradecanoyl]amino]-3-oxo-3-phenylmethoxypropoxy]-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-dodecanoyloxytetradecanoate
CID 54423009
[(2R,3R,4R,5S,6R)-2-[(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-phenylmethoxypropoxy]-5-diphenoxyphosphoryloxy-3-(2,2,2-trichloroethylperoxycarbonyl)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 20742678
[(2S,3S,4R,5R)-3-diphenoxyphosphoryloxy-2-(fluoromethyl)-6-hydroxy-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101067175
[(3R)-1-[(2S,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-6-(hydroxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxytetradecan-3-yl] tetradecanoate
CID 90720276
benzhydryl (2S,3R,4R,5S,6R)-6-[[(2R,3R,4R,5S,6R)-5-diphenoxyphosphoryloxy-6-(methoxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxy-3-(2,2,2-trichloroethoxycarbonylamino)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-4-[(3R)-3-phenylmethoxytetradecanoyl]oxyoxane-2-carboxylate
CID 177409571
4-[[3-diphenoxyphosphoryloxy-6-phenylmethoxy-4-tetradecanoyloxy-5-(3-tetradecanoyloxytetradecanoylamino)oxan-2-yl]methoxy]-4-oxobutanoic acid
CID 78076211
[(2R,3R,4R,5S,6R)-2-[(2S)-3-phenylmethoxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-phosphonooxy-3-(2,2,2-trichloroethoxycarbonylamino)-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] 14-tetradecanoyloxytetradecanoate
CID 87598193
[(2R,3S,4R,5S,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-diphenoxyphosphoryloxy-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 15549057
[(2R,3S,4R,5S,6R)-3-diphenoxyphosphoryloxy-2-(methoxymethyl)-6-(2-oxo-2-phenylmethoxyethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 101127311

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The IUPAC name of [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate (CID 91499509) is [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate.
What is the SMILES notation for [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The canonical SMILES for [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(Oc2ccccc2)Oc2ccccc2)[C@@H](COC(=O)OC(C)(C)C(Cl)(Cl)Cl)O[C@@H](O)C1(CN1CCCC1)N(C(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
The InChIKey is XPYPDBKOGSPSGA-RDPINOKDSA-N. The full InChI is InChI=1S/C87H141Cl6N2O18P/c1-7-11-15-19-23-27-29-33-37-41-51-61-76(97)106-72(59-45-39-35-31-25-21-17-13-9-3)65-75(96)95(82(101)105-69-86(88,89)90)85(68-94-63-53-54-64-94)80(109-78(99)66-73(60-46-40-36-32-26-22-18-14-10-4)107-77(98)62-52-42-38-34-30-28-24-20-16-12-8-2)79(74(108-81(85)100)67-104-83(102)110-84(5,6)87(91,92)93)113-114(103,111-70-55-47-43-48-56-70)112-71-57-49-44-50-58-71/h43-44,47-50,55-58,72-74,79-81,100H,7-42,45-46,51-54,59-69H2,1-6H3/t72-,73-,74-,79-,80+,81-,85?/m1/s1.
What are the key properties of [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate?
[(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate has a molecular weight of 1746.77 g/mol, XLogP of 25.59, 64 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-5-diphenoxyphosphoryloxy-2-hydroxy-3-(pyrrolidin-1-ylmethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]-(2,2,2-trichloroethoxycarbonyl)amino]-6-[(1,1,1-trichloro-2-methylpropan-2-yl)oxycarbonyloxymethyl]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate is sourced from PubChem (CID 91499509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).