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

C58H99F2NO10 — CID 18664570

IUPAC[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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](CO)[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/C58H99F2NO10/c1-5-9-12-15-18-21-24-27-30-36-41-58(59,60)57(66)69-49(40-35-29-26-23-20-17-14-11-7-3)44-52(64)71-55-53(56(67-42-8-4)70-50(45-62)54(55)65)61-51(63)43-48(68-46-47-37-32-31-33-38-47)39-34-28-25-22-19-16-13-10-6-2/h8,31-33,37-38,48-50,53-56,62,65H,4-7,9-30,34-36,39-46H2,1-3H3,(H,61,63)/t48-,49-,50-,53-,54-,55-,56-/m1/s1
InChIKeyDUXACQBGPSVHHK-MBODRCTESA-N
MW1008.42 g/mol
LogP13.73
Rot. Bonds46

About [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate (PubChem CID 18664570) has the molecular formula C58H99F2NO10 and a molecular weight of 1008.42 g/mol. Its IUPAC name is [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate
PubChem CID18664570
Molecular FormulaC58H99F2NO10
Molecular Weight1008.42 g/mol
Exact Mass1007.72
IUPAC Name[(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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](CO)[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/C58H99F2NO10/c1-5-9-12-15-18-21-24-27-30-36-41-58(59,60)57(66)69-49(40-35-29-26-23-20-17-14-11-7-3)44-52(64)71-55-53(56(67-42-8-4)70-50(45-62)54(55)65)61-51(63)43-48(68-46-47-37-32-31-33-38-47)39-34-28-25-22-19-16-13-10-6-2/h8,31-33,37-38,48-50,53-56,62,65H,4-7,9-30,34-36,39-46H2,1-3H3,(H,61,63)/t48-,49-,50-,53-,54-,55-,56-/m1/s1
InChIKeyDUXACQBGPSVHHK-MBODRCTESA-N
XLogP13.73
TPSA149.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.42
LogP ≤ 513.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate (CID 18664570) is [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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](CO)[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-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate?
The InChIKey is DUXACQBGPSVHHK-MBODRCTESA-N. The full InChI is InChI=1S/C58H99F2NO10/c1-5-9-12-15-18-21-24-27-30-36-41-58(59,60)57(66)69-49(40-35-29-26-23-20-17-14-11-7-3)44-52(64)71-55-53(56(67-42-8-4)70-50(45-62)54(55)65)61-51(63)43-48(68-46-47-37-32-31-33-38-47)39-34-28-25-22-19-16-13-10-6-2/h8,31-33,37-38,48-50,53-56,62,65H,4-7,9-30,34-36,39-46H2,1-3H3,(H,61,63)/t48-,49-,50-,53-,54-,55-,56-/m1/s1.
What are the key properties of [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-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-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate has a molecular weight of 1008.42 g/mol, XLogP of 13.73, 46 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(2R,3S,4R,5R,6R)-3-hydroxy-2-(hydroxymethyl)-5-[[(3R)-3-phenylmethoxytetradecanoyl]amino]-6-prop-2-enoxyoxan-4-yl]oxy-1-oxotetradecan-3-yl] 2,2-difluorotetradecanoate is sourced from PubChem (CID 18664570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).