[(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

C53H61NO13 — CID 6668107

About [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate

[(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (PubChem CID 6668107) has the molecular formula C53H61NO13 and a molecular weight of 920.07 g/mol. Its IUPAC name is [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
• PubChem CID: 6668107
• Molecular Formula: C53H61NO13
• Molecular Weight: 920.07 g/mol
• Exact Mass: 919.41
• IUPAC Name: [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCCC(=O)C(=CC(=O)[C@H](OC(C)=O)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@H]1C(C)C)c1cccc(C)c1
• InChI: InChI=1S/C53H61NO13/c1-34(2)43-33-65-53(60)54(43)51(59)42(28-37-18-9-6-10-19-37)47(66-36(4)56)45(58)29-41(40-24-15-17-35(3)27-40)44(57)25-16-26-62-50-49(64-32-39-22-13-8-14-23-39)48(46(30-55)67-52(50)61-5)63-31-38-20-11-7-12-21-38/h6-15,17-24,27,29,34,42-43,46-50,52,55H,16,25-26,28,30-33H2,1-5H3/t42-,43+,46-,47-,48-,49+,50+,52+/m1/s1
• InChIKey: GAQFTPVXHKFSQT-MHNKTKSWSA-N
• XLogP: 7.01
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.07
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The IUPAC name of [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate (CID 6668107) is [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate.

What is the SMILES notation for [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The canonical SMILES for [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCCC(=O)C(=CC(=O)[C@H](OC(C)=O)[C@@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@H]1C(C)C)c1cccc(C)c1.

What is the InChIKey of [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

The InChIKey is GAQFTPVXHKFSQT-MHNKTKSWSA-N. The full InChI is InChI=1S/C53H61NO13/c1-34(2)43-33-65-53(60)54(43)51(59)42(28-37-18-9-6-10-19-37)47(66-36(4)56)45(58)29-41(40-24-15-17-35(3)27-40)44(57)25-16-26-62-50-49(64-32-39-22-13-8-14-23-39)48(46(30-55)67-52(50)61-5)63-31-38-20-11-7-12-21-38/h6-15,17-24,27,29,34,42-43,46-50,52,55H,16,25-26,28,30-33H2,1-5H3/t42-,43+,46-,47-,48-,49+,50+,52+/m1/s1.

What are the key properties of [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate?

[(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate has a molecular weight of 920.07 g/mol, XLogP of 7.01, 23 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-(3-methylphenyl)-1,4,7-trioxo-1-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]dec-5-en-3-yl] acetate is sourced from PubChem (CID 6668107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).