(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

C48H52BrNO12 — CID 6667702

About (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 6667702) has the molecular formula C48H52BrNO12 and a molecular weight of 914.84 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 6667702
• Molecular Formula: C48H52BrNO12
• Molecular Weight: 914.84 g/mol
• Exact Mass: 913.27
• IUPAC Name: (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC[C@@]1(O)O[C@@H]([C@H](Cc2ccccc2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(=O)C=C1Br
• InChI: InChI=1S/C48H52BrNO12/c1-56-46-44(43(59-30-35-21-12-5-13-22-35)42(39(28-51)61-46)58-29-34-19-10-4-11-20-34)57-24-14-23-48(55)40(49)27-38(52)41(62-48)37(26-33-17-8-3-9-18-33)45(53)50-36(31-60-47(50)54)25-32-15-6-2-7-16-32/h2-13,15-22,27,36-37,39,41-44,46,51,55H,14,23-26,28-31H2,1H3/t36-,37-,39+,41-,42+,43-,44-,46-,48+/m0/s1
• InChIKey: UBRSLNLTUNYBRD-BGAUGQFQSA-N
• XLogP: 6.07
• TPSA: 159.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 6667702) is (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is CO[C@H]1O[C@H](CO)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCCC[C@@]1(O)O[C@@H]([C@H](Cc2ccccc2)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)C(=O)C=C1Br.

What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is UBRSLNLTUNYBRD-BGAUGQFQSA-N. The full InChI is InChI=1S/C48H52BrNO12/c1-56-46-44(43(59-30-35-21-12-5-13-22-35)42(39(28-51)61-46)58-29-34-19-10-4-11-20-34)57-24-14-23-48(55)40(49)27-38(52)41(62-48)37(26-33-17-8-3-9-18-33)45(53)50-36(31-60-47(50)54)25-32-15-6-2-7-16-32/h2-13,15-22,27,36-37,39,41-44,46,51,55H,14,23-26,28-31H2,1H3/t36-,37-,39+,41-,42+,43-,44-,46-,48+/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 914.84 g/mol, XLogP of 6.07, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S)-2-[(2S,6R)-5-bromo-6-hydroxy-6-[3-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-2-methoxy-4,5-bis(phenylmethoxy)oxan-3-yl]oxypropyl]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6667702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).