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

C50H55NO13 — CID 6709339

About [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-5-en-3-yl] acetate (PubChem CID 6709339) has the molecular formula C50H55NO13 and a molecular weight of 877.98 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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-5-en-3-yl] acetate
• PubChem CID: 6709339
• Molecular Formula: C50H55NO13
• Molecular Weight: 877.98 g/mol
• Exact Mass: 877.37
• IUPAC Name: [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-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](Cc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
• InChI: InChI=1S/C50H55NO13/c1-33-43(38-23-14-7-15-24-38)64-50(57)51(33)48(56)40(29-35-17-8-4-9-18-35)44(62-34(2)53)41(55)27-26-39(54)25-16-28-59-47-46(61-32-37-21-12-6-13-22-37)45(42(30-52)63-49(47)58-3)60-31-36-19-10-5-11-20-36/h4-15,17-24,26-27,33,40,42-47,49,52H,16,25,28-32H2,1-3H3/t33-,40-,42-,43-,44-,45-,46+,47+,49+/m1/s1
• InChIKey: QZTGSZPJVIAEKS-PMKROCFDSA-N
• XLogP: 6.28
• TPSA: 173.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.98
LogP ≤ 5	6.28
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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-5-en-3-yl] acetate (CID 6709339) is [(2R,3R)-2-benzyl-10-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-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](Cc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.

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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-5-en-3-yl] acetate?

The InChIKey is QZTGSZPJVIAEKS-PMKROCFDSA-N. The full InChI is InChI=1S/C50H55NO13/c1-33-43(38-23-14-7-15-24-38)64-50(57)51(33)48(56)40(29-35-17-8-4-9-18-35)44(62-34(2)53)41(55)27-26-39(54)25-16-28-59-47-46(61-32-37-21-12-6-13-22-37)45(42(30-52)63-49(47)58-3)60-31-36-19-10-5-11-20-36/h4-15,17-24,26-27,33,40,42-47,49,52H,16,25,28-32H2,1-3H3/t33-,40-,42-,43-,44-,45-,46+,47+,49+/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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-5-en-3-yl] acetate has a molecular weight of 877.98 g/mol, XLogP of 6.28, 22 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-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1,4,7-trioxodec-5-en-3-yl] acetate is sourced from PubChem (CID 6709339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).