(4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

C46H56BrNO12 — CID 6667798

About (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 6667798) has the molecular formula C46H56BrNO12 and a molecular weight of 894.85 g/mol. Its IUPAC name is (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 6667798
• Molecular Formula: C46H56BrNO12
• Molecular Weight: 894.85 g/mol
• Exact Mass: 893.30
• IUPAC Name: (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-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)(C)[C@H]2C(C)C)C(=O)C=C1Br
• InChI: InChI=1S/C46H56BrNO12/c1-29(2)41-45(3,4)60-44(52)48(41)42(51)33(24-30-16-9-6-10-17-30)37-34(50)25-36(47)46(53,59-37)22-15-23-55-40-39(57-28-32-20-13-8-14-21-32)38(35(26-49)58-43(40)54-5)56-27-31-18-11-7-12-19-31/h6-14,16-21,25,29,33,35,37-41,43,49,53H,15,22-24,26-28H2,1-5H3/t33-,35-,37-,38-,39+,40+,41-,43+,46+/m1/s1
• InChIKey: SKQHAGISRMZBLD-CTYRGCDUSA-N
• XLogP: 6.26
• TPSA: 159.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.85
LogP ≤ 5	6.26
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 (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 6667798) is (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-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)(C)[C@H]2C(C)C)C(=O)C=C1Br.

What is the InChIKey of (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is SKQHAGISRMZBLD-CTYRGCDUSA-N. The full InChI is InChI=1S/C46H56BrNO12/c1-29(2)41-45(3,4)60-44(52)48(41)42(51)33(24-30-16-9-6-10-17-30)37-34(50)25-36(47)46(53,59-37)22-15-23-55-40-39(57-28-32-20-13-8-14-21-32)38(35(26-49)58-43(40)54-5)56-27-31-18-11-7-12-19-31/h6-14,16-21,25,29,33,35,37-41,43,49,53H,15,22-24,26-28H2,1-5H3/t33-,35-,37-,38-,39+,40+,41-,43+,46+/m1/s1.

What are the key properties of (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 894.85 g/mol, XLogP of 6.26, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2R)-2-[(2R,6S)-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]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 6667798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).