[(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

C40H63N5O11 — CID 162354923

About [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate

[(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (PubChem CID 162354923) has the molecular formula C40H63N5O11 and a molecular weight of 789.97 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• PubChem CID: 162354923
• Molecular Formula: C40H63N5O11
• Molecular Weight: 789.97 g/mol
• Exact Mass: 789.45
• IUPAC Name: [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate
• SMILES: CO[C@](C)(C[C@@H](C)CN(C(=O)OC(C)(C)C)[C@@H](CO)CN=[N+]=[N-])[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C40H63N5O11/c1-24(22-45(29(23-46)21-42-43-41)37(49)56-38(5,6)7)20-40(10,50-13)33(26(3)31-27(4)34(47)55-39(8,9)54-31)53-36-32(30(44(11)12)19-25(2)51-36)52-35(48)28-17-15-14-16-18-28/h14-18,24-26,29-30,32-33,36,46H,19-23H2,1-13H3/t24-,25-,26+,29-,30+,32-,33-,36+,40-/m1/s1
• InChIKey: NPQIXBUORQYGNY-NLDABUAWSA-N
• XLogP: 6.22
• TPSA: 191.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.97
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate (CID 162354923) is [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is CO[C@](C)(C[C@@H](C)CN(C(=O)OC(C)(C)C)[C@@H](CO)CN=[N+]=[N-])[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

The InChIKey is NPQIXBUORQYGNY-NLDABUAWSA-N. The full InChI is InChI=1S/C40H63N5O11/c1-24(22-45(29(23-46)21-42-43-41)37(49)56-38(5,6)7)20-40(10,50-13)33(26(3)31-27(4)34(47)55-39(8,9)54-31)53-36-32(30(44(11)12)19-25(2)51-36)52-35(48)28-17-15-14-16-18-28/h14-18,24-26,29-30,32-33,36,46H,19-23H2,1-13H3/t24-,25-,26+,29-,30+,32-,33-,36+,40-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate?

[(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate has a molecular weight of 789.97 g/mol, XLogP of 6.22, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[(2R,3R,4R,6R)-7-[[(2R)-1-azido-3-hydroxypropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxy-4-(dimethylamino)-6-methyloxan-3-yl] benzoate is sourced from PubChem (CID 162354923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).