[5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate

C48H69N3O13 — CID 174068383

About [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate

[5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 174068383) has the molecular formula C48H69N3O13 and a molecular weight of 896.09 g/mol. Its IUPAC name is [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 174068383
• Molecular Formula: C48H69N3O13
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.48
• IUPAC Name: [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: CC[C@@H](O)[C@@]1(C)OC(=O)N[C@@H]1[C@@H](C)NC[C@H](C)C[C@@](C)(OC)[C@H](OC1OC(COC(=O)c2ccccc2)CC(N(C)C)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C48H69N3O13/c1-13-36(52)48(9)39(50-45(56)64-48)31(5)49-26-28(2)25-47(8,57-12)40(29(3)37-30(4)41(53)63-46(6,7)62-37)61-44-38(60-43(55)33-22-18-15-19-23-33)35(51(10)11)24-34(59-44)27-58-42(54)32-20-16-14-17-21-32/h14-23,28-29,31,34-36,38-40,44,49,52H,13,24-27H2,1-12H3,(H,50,56)/t28-,29+,31-,34?,35?,36-,38?,39-,40-,44?,47-,48-/m1/s1
• InChIKey: YITQHVYFSYQKIG-SKPRQFIUSA-N
• XLogP: 5.77
• TPSA: 189.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate (CID 174068383) is [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate is CC[C@@H](O)[C@@]1(C)OC(=O)N[C@@H]1[C@@H](C)NC[C@H](C)C[C@@](C)(OC)[C@H](OC1OC(COC(=O)c2ccccc2)CC(N(C)C)C1OC(=O)c1ccccc1)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is YITQHVYFSYQKIG-SKPRQFIUSA-N. The full InChI is InChI=1S/C48H69N3O13/c1-13-36(52)48(9)39(50-45(56)64-48)31(5)49-26-28(2)25-47(8,57-12)40(29(3)37-30(4)41(53)63-46(6,7)62-37)61-44-38(60-43(55)33-22-18-15-19-23-33)35(51(10)11)24-34(59-44)27-58-42(54)32-20-16-14-17-21-32/h14-23,28-29,31,34-36,38-40,44,49,52H,13,24-27H2,1-12H3,(H,50,56)/t28-,29+,31-,34?,35?,36-,38?,39-,40-,44?,47-,48-/m1/s1.

What are the key properties of [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate?

[5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 896.09 g/mol, XLogP of 5.77, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [5-benzoyloxy-4-(dimethylamino)-6-[(2R,3R,4R,6R)-7-[[(1R)-1-[(4R,5S)-5-[(1R)-1-hydroxypropyl]-5-methyl-2-oxo-1,3-oxazolidin-4-yl]ethyl]amino]-4-methoxy-4,6-dimethyl-2-(2,2,5-trimethyl-6-oxo-1,3-dioxin-4-yl)heptan-3-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 174068383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).