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

C51H57NO14 — CID 6709403

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

[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 6709403) has the molecular formula C51H57NO14 and a molecular weight of 908.01 g/mol. Its IUPAC name is [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 6709403
• Molecular Formula: C51H57NO14
• Molecular Weight: 908.01 g/mol
• Exact Mass: 907.38
• IUPAC Name: [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-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](OC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cccc(C)c1
• InChI: InChI=1S/C51H57NO14/c1-33-16-14-23-38(26-33)40(28-42(56)44(65-34(2)54)47(59-3)49(57)52-39(32-64-51(52)58)27-35-17-8-5-9-18-35)41(55)24-15-25-61-48-46(63-31-37-21-12-7-13-22-37)45(43(29-53)66-50(48)60-4)62-30-36-19-10-6-11-20-36/h5-14,16-23,26,28,39,43-48,50,53H,15,24-25,27,29-32H2,1-4H3/t39-,43+,44+,45+,46-,47-,48-,50-/m0/s1
• InChIKey: PDCLOSNTPYYSPJ-MHDADMCFSA-N
• XLogP: 5.75
• TPSA: 182.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.01
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate (CID 6709403) is [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate.

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

The canonical SMILES for [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-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](OC)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1cccc(C)c1.

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

The InChIKey is PDCLOSNTPYYSPJ-MHDADMCFSA-N. The full InChI is InChI=1S/C51H57NO14/c1-33-16-14-23-38(26-33)40(28-42(56)44(65-34(2)54)47(59-3)49(57)52-39(32-64-51(52)58)27-35-17-8-5-9-18-35)41(55)24-15-25-61-48-46(63-31-37-21-12-7-13-22-37)45(43(29-53)66-50(48)60-4)62-30-36-19-10-6-11-20-36/h5-14,16-23,26,28,39,43-48,50,53H,15,24-25,27,29-32H2,1-4H3/t39-,43+,44+,45+,46-,47-,48-,50-/m0/s1.

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

[(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 908.01 g/mol, XLogP of 5.75, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-2-methoxy-6-(3-methylphenyl)-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 6709403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).