[(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate

C78H116F2NO12P — CID 18664568

IUPAC[(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COCOCc2ccccc2)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C(F)(F)CCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C78H116F2NO12P/c1-5-9-12-15-18-21-24-27-30-45-56-78(79,80)77(84)90-67(51-40-29-26-23-20-17-14-11-7-3)59-72(83)92-75-73(81-71(82)58-66(89-61-65-48-37-32-38-49-65)50-39-28-25-22-19-16-13-10-6-2)76(88-57-8-4)91-70(62-87-63-86-60-64-46-35-31-36-47-64)74(75)93-94(85,68-52-41-33-42-53-68)69-54-43-34-44-55-69/h8,31-38,41-44,46-49,52-55,66-67,70,73-76H,4-7,9-30,39-40,45,50-51,56-63H2,1-3H3,(H,81,82)/t66-,67-,70-,73-,74-,75-,76-/m1/s1
InChIKeyUQGFTBQJBLJINX-ZNGYDRPESA-N
MW1328.75 g/mol
LogP18.88
Rot. Bonds55

About [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate

[(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate (PubChem CID 18664568) has the molecular formula C78H116F2NO12P and a molecular weight of 1328.75 g/mol. Its IUPAC name is [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate.

Molecular Properties

Compound Name[(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
PubChem CID18664568
Molecular FormulaC78H116F2NO12P
Molecular Weight1328.75 g/mol
Exact Mass1327.82
IUPAC Name[(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
SMILESC=CCO[C@@H]1O[C@H](COCOCc2ccccc2)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C(F)(F)CCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C78H116F2NO12P/c1-5-9-12-15-18-21-24-27-30-45-56-78(79,80)77(84)90-67(51-40-29-26-23-20-17-14-11-7-3)59-72(83)92-75-73(81-71(82)58-66(89-61-65-48-37-32-38-49-65)50-39-28-25-22-19-16-13-10-6-2)76(88-57-8-4)91-70(62-87-63-86-60-64-46-35-31-36-47-64)74(75)93-94(85,68-52-41-33-42-53-68)69-54-43-34-44-55-69/h8,31-38,41-44,46-49,52-55,66-67,70,73-76H,4-7,9-30,39-40,45,50-51,56-63H2,1-3H3,(H,81,82)/t66-,67-,70-,73-,74-,75-,76-/m1/s1
InChIKeyUQGFTBQJBLJINX-ZNGYDRPESA-N
XLogP18.88
TPSA154.15 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.75
LogP ≤ 518.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate?
The IUPAC name of [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate (CID 18664568) is [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate.
What is the SMILES notation for [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate?
The canonical SMILES for [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate is C=CCO[C@@H]1O[C@H](COCOCc2ccccc2)[C@@H](OP(=O)(c2ccccc2)c2ccccc2)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C(F)(F)CCCCCCCCCCCC)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate?
The InChIKey is UQGFTBQJBLJINX-ZNGYDRPESA-N. The full InChI is InChI=1S/C78H116F2NO12P/c1-5-9-12-15-18-21-24-27-30-45-56-78(79,80)77(84)90-67(51-40-29-26-23-20-17-14-11-7-3)59-72(83)92-75-73(81-71(82)58-66(89-61-65-48-37-32-38-49-65)50-39-28-25-22-19-16-13-10-6-2)76(88-57-8-4)91-70(62-87-63-86-60-64-46-35-31-36-47-64)74(75)93-94(85,68-52-41-33-42-53-68)69-54-43-34-44-55-69/h8,31-38,41-44,46-49,52-55,66-67,70,73-76H,4-7,9-30,39-40,45,50-51,56-63H2,1-3H3,(H,81,82)/t66-,67-,70-,73-,74-,75-,76-/m1/s1.
What are the key properties of [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate?
[(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate has a molecular weight of 1328.75 g/mol, XLogP of 18.88, 55 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2R,3S,4R,5R,6R)-3-diphenylphosphoryloxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate is sourced from PubChem (CID 18664568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).