[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate

C52H57NO11 — CID 90276858

About [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate

[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate (PubChem CID 90276858) has the molecular formula C52H57NO11 and a molecular weight of 872.02 g/mol. Its IUPAC name is [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
• PubChem CID: 90276858
• Molecular Formula: C52H57NO11
• Molecular Weight: 872.02 g/mol
• Exact Mass: 871.39
• IUPAC Name: [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
• SMILES: CC1O[C@@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@H](OCN(Cc3ccccc3)C(=O)OCc3ccccc3)OC(COCc3ccccc3)[C@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@H]1C
• InChI: InChI=1S/C52H57NO11/c1-35-36(2)46(62-48(54)42-26-16-8-17-27-42)51(60-38(35)4)64-45-37(3)44(33-57-31-40-22-12-6-13-23-40)61-50(47(45)63-49(55)43-28-18-9-19-29-43)59-34-53(30-39-20-10-5-11-21-39)52(56)58-32-41-24-14-7-15-25-41/h5-29,35-38,44-47,50-51H,30-34H2,1-4H3/t35-,36+,37-,38?,44?,45+,46?,47?,50-,51+/m1/s1
• InChIKey: FITGBEQXKGBBPG-VKQIPJDDSA-N
• XLogP: 9.23
• TPSA: 128.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.02
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?

The IUPAC name of [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate (CID 90276858) is [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate is CC1O[C@@H](O[C@@H]2C(OC(=O)c3ccccc3)[C@H](OCN(Cc3ccccc3)C(=O)OCc3ccccc3)OC(COCc3ccccc3)[C@H]2C)C(OC(=O)c2ccccc2)[C@@H](C)[C@H]1C.

What is the InChIKey of [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?

The InChIKey is FITGBEQXKGBBPG-VKQIPJDDSA-N. The full InChI is InChI=1S/C52H57NO11/c1-35-36(2)46(62-48(54)42-26-16-8-17-27-42)51(60-38(35)4)64-45-37(3)44(33-57-31-40-22-12-6-13-23-40)61-50(47(45)63-49(55)43-28-18-9-19-29-43)59-34-53(30-39-20-10-5-11-21-39)52(56)58-32-41-24-14-7-15-25-41/h5-29,35-38,44-47,50-51H,30-34H2,1-4H3/t35-,36+,37-,38?,44?,45+,46?,47?,50-,51+/m1/s1.

What are the key properties of [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate?

[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate has a molecular weight of 872.02 g/mol, XLogP of 9.23, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate is sourced from PubChem (CID 90276858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).