methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C28H35NO14S — CID 101171937

About methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 101171937) has the molecular formula C28H35NO14S and a molecular weight of 641.65 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 101171937
• Molecular Formula: C28H35NO14S
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.18
• IUPAC Name: methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C28H35NO14S/c1-15(30)38-13-22(41-18(4)33)25(42-19(5)34)26-24(29-23(35)14-39-16(2)31)21(40-17(3)32)12-28(43-26,27(36)37-6)44-20-10-8-7-9-11-20/h7-11,21-22,24-26H,12-14H2,1-6H3,(H,29,35)/t21-,22+,24+,25+,26+,28+/m0/s1
• InChIKey: QCPNULREWMEXEY-JMNPVCETSA-N
• XLogP: 0.84
• TPSA: 196.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 101171937) is methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(Sc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is QCPNULREWMEXEY-JMNPVCETSA-N. The full InChI is InChI=1S/C28H35NO14S/c1-15(30)38-13-22(41-18(4)33)25(42-19(5)34)26-24(29-23(35)14-39-16(2)31)21(40-17(3)32)12-28(43-26,27(36)37-6)44-20-10-8-7-9-11-20/h7-11,21-22,24-26H,12-14H2,1-6H3,(H,29,35)/t21-,22+,24+,25+,26+,28+/m0/s1.

What are the key properties of methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 641.65 g/mol, XLogP of 0.84, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101171937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).