[(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

C44H58FN3O10 — CID 142057560

About [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate

[(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (PubChem CID 142057560) has the molecular formula C44H58FN3O10 and a molecular weight of 807.96 g/mol. Its IUPAC name is [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• PubChem CID: 142057560
• Molecular Formula: C44H58FN3O10
• Molecular Weight: 807.96 g/mol
• Exact Mass: 807.41
• IUPAC Name: [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• SMILES: CC1=C2[C@H]3O[C@@H](CN(C)C)O[C@H]3[C@]3(C)CC[C@H]4OC[C@H]4C3C(OC(=O)c3ccccc3)[C@](O)(C[C@@H]1OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ncccc1F)C2(C)C
• InChI: InChI=1S/C44H58FN3O10/c1-24-30(54-31(49)20-28(35-27(45)16-13-19-46-35)47-40(51)58-41(2,3)4)21-44(52)37(57-39(50)25-14-11-10-12-15-25)34-26-23-53-29(26)17-18-43(34,7)38-36(33(24)42(44,5)6)55-32(56-38)22-48(8)9/h10-16,19,26,28-30,32,34,36-38,52H,17-18,20-23H2,1-9H3,(H,47,51)/t26-,28-,29-,30+,32-,34?,36-,37?,38-,43-,44-/m1/s1
• InChIKey: OOUNJDVLLVBXNC-JBVXOCCNSA-N
• XLogP: 5.91
• TPSA: 154.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.96
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The IUPAC name of [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate (CID 142057560) is [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate.

What is the SMILES notation for [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The canonical SMILES for [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is CC1=C2[C@H]3O[C@@H](CN(C)C)O[C@H]3[C@]3(C)CC[C@H]4OC[C@H]4C3C(OC(=O)c3ccccc3)[C@](O)(C[C@@H]1OC(=O)C[C@@H](NC(=O)OC(C)(C)C)c1ncccc1F)C2(C)C.

What is the InChIKey of [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

The InChIKey is OOUNJDVLLVBXNC-JBVXOCCNSA-N. The full InChI is InChI=1S/C44H58FN3O10/c1-24-30(54-31(49)20-28(35-27(45)16-13-19-46-35)47-40(51)58-41(2,3)4)21-44(52)37(57-39(50)25-14-11-10-12-15-25)34-26-23-53-29(26)17-18-43(34,7)38-36(33(24)42(44,5)6)55-32(56-38)22-48(8)9/h10-16,19,26,28-30,32,34,36-38,52H,17-18,20-23H2,1-9H3,(H,47,51)/t26-,28-,29-,30+,32-,34?,36-,37?,38-,43-,44-/m1/s1.

What are the key properties of [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate?

[(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate has a molecular weight of 807.96 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,6S,7R,10R,13R,15S,16S,18S)-4-[(dimethylamino)methyl]-18-[(3R)-3-(3-fluoro-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-16-hydroxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate is sourced from PubChem (CID 142057560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).