methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate

C34H45NO18S — CID 154711315

About methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate

methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate (PubChem CID 154711315) has the molecular formula C34H45NO18S and a molecular weight of 787.79 g/mol. Its IUPAC name is methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate
• PubChem CID: 154711315
• Molecular Formula: C34H45NO18S
• Molecular Weight: 787.79 g/mol
• Exact Mass: 787.24
• IUPAC Name: methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate
• SMILES: COC(=O)C1(OCC2OC(OC)C(O)C(OC(=O)c3ccccc3)C2O)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S1
• InChI: InChI=1S/C34H45NO18S/c1-16(36)35-25-22(49-18(3)38)13-34(33(44)46-7,54-30(25)28(51-20(5)40)24(50-19(4)39)14-47-17(2)37)48-15-23-26(41)29(27(42)32(45-6)52-23)53-31(43)21-11-9-8-10-12-21/h8-12,22-30,32,41-42H,13-15H2,1-7H3,(H,35,36)/t22?,23?,24-,25?,26?,27?,28?,29?,30?,32?,34?/m1/s1
• InChIKey: AFEFQAVGTJJXJO-KRYKGWGLSA-N
• XLogP: -0.44
• TPSA: 255.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.79
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?

The IUPAC name of methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate (CID 154711315) is methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate.

What is the SMILES notation for methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?

The canonical SMILES for methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate is COC(=O)C1(OCC2OC(OC)C(O)C(OC(=O)c3ccccc3)C2O)CC(OC(C)=O)C(NC(C)=O)C(C(OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)S1.

What is the InChIKey of methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?

The InChIKey is AFEFQAVGTJJXJO-KRYKGWGLSA-N. The full InChI is InChI=1S/C34H45NO18S/c1-16(36)35-25-22(49-18(3)38)13-34(33(44)46-7,54-30(25)28(51-20(5)40)24(50-19(4)39)14-47-17(2)37)48-15-23-26(41)29(27(42)32(45-6)52-23)53-31(43)21-11-9-8-10-12-21/h8-12,22-30,32,41-42H,13-15H2,1-7H3,(H,35,36)/t22?,23?,24-,25?,26?,27?,28?,29?,30?,32?,34?/m1/s1.

What are the key properties of methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate?

methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate has a molecular weight of 787.79 g/mol, XLogP of -0.44, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-acetamido-4-acetyloxy-2-[(4-benzoyloxy-3,5-dihydroxy-6-methoxyoxan-2-yl)methoxy]-6-[(1R,2R)-1,2,3-triacetyloxypropyl]thiane-2-carboxylate is sourced from PubChem (CID 154711315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).