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

C66H107F2NO11 — CID 18664569

IUPAC[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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](O)[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/C66H107F2NO11/c1-5-9-12-15-18-21-24-27-30-39-46-66(67,68)65(73)78-57(45-38-29-26-23-20-17-14-11-7-3)49-60(71)80-63-61(64(76-47-8-4)79-58(62(63)72)52-75-53-74-50-54-40-33-31-34-41-54)69-59(70)48-56(77-51-55-42-35-32-36-43-55)44-37-28-25-22-19-16-13-10-6-2/h8,31-36,40-43,56-58,61-64,72H,4-7,9-30,37-39,44-53H2,1-3H3,(H,69,70)/t56-,57-,58-,61-,62-,63-,64-/m1/s1
InChIKeyOVNSNBARPDFBPE-PZODGQGPSA-N
MW1128.57 g/mol
LogP15.93
Rot. Bonds51

About [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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-hydroxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate (PubChem CID 18664569) has the molecular formula C66H107F2NO11 and a molecular weight of 1128.57 g/mol. Its IUPAC name is [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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-hydroxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
PubChem CID18664569
Molecular FormulaC66H107F2NO11
Molecular Weight1128.57 g/mol
Exact Mass1127.78
IUPAC Name[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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](O)[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/C66H107F2NO11/c1-5-9-12-15-18-21-24-27-30-39-46-66(67,68)65(73)78-57(45-38-29-26-23-20-17-14-11-7-3)49-60(71)80-63-61(64(76-47-8-4)79-58(62(63)72)52-75-53-74-50-54-40-33-31-34-41-54)69-59(70)48-56(77-51-55-42-35-32-36-43-55)44-37-28-25-22-19-16-13-10-6-2/h8,31-36,40-43,56-58,61-64,72H,4-7,9-30,37-39,44-53H2,1-3H3,(H,69,70)/t56-,57-,58-,61-,62-,63-,64-/m1/s1
InChIKeyOVNSNBARPDFBPE-PZODGQGPSA-N
XLogP15.93
TPSA148.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds51
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001128.57
LogP ≤ 515.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

Analyze [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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-hydroxy-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-hydroxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate (CID 18664569) is [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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-hydroxy-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-hydroxy-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](O)[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-hydroxy-2-(phenylmethoxymethoxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate?
The InChIKey is OVNSNBARPDFBPE-PZODGQGPSA-N. The full InChI is InChI=1S/C66H107F2NO11/c1-5-9-12-15-18-21-24-27-30-39-46-66(67,68)65(73)78-57(45-38-29-26-23-20-17-14-11-7-3)49-60(71)80-63-61(64(76-47-8-4)79-58(62(63)72)52-75-53-74-50-54-40-33-31-34-41-54)69-59(70)48-56(77-51-55-42-35-32-36-43-55)44-37-28-25-22-19-16-13-10-6-2/h8,31-36,40-43,56-58,61-64,72H,4-7,9-30,37-39,44-53H2,1-3H3,(H,69,70)/t56-,57-,58-,61-,62-,63-,64-/m1/s1.
What are the key properties of [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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-hydroxy-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 1128.57 g/mol, XLogP of 15.93, 51 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-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 18664569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).