[(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate

C16H27NO13 — CID 89176586

About [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate

[(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate (PubChem CID 89176586) has the molecular formula C16H27NO13 and a molecular weight of 441.39 g/mol. Its IUPAC name is [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate.

Molecular Properties

• Compound Name: [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate
• PubChem CID: 89176586
• Molecular Formula: C16H27NO13
• Molecular Weight: 441.39 g/mol
• Exact Mass: 441.15
• IUPAC Name: [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate
• SMILES: COOC1OC(OC2[C@H](O)C(OC=O)OC(OC)[C@H]2NC(C)=O)[C@@H](O)C(O)[C@@H]1OC
• InChI: InChI=1S/C16H27NO13/c1-6(19)17-7-11(10(22)14(26-5-18)28-13(7)24-3)27-15-9(21)8(20)12(23-2)16(29-15)30-25-4/h5,7-16,20-22H,1-4H3,(H,17,19)/t7-,8?,9-,10-,11?,12-,13?,14?,15?,16?/m0/s1
• InChIKey: FRTZVWWAXSOFKV-JKWQMATKSA-N
• XLogP: -3.26
• TPSA: 180.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.39
LogP ≤ 5	-3.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate?

The IUPAC name of [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate (CID 89176586) is [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate.

What is the SMILES notation for [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate?

The canonical SMILES for [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate is COOC1OC(OC2[C@H](O)C(OC=O)OC(OC)[C@H]2NC(C)=O)[C@@H](O)C(O)[C@@H]1OC.

What is the InChIKey of [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate?

The InChIKey is FRTZVWWAXSOFKV-JKWQMATKSA-N. The full InChI is InChI=1S/C16H27NO13/c1-6(19)17-7-11(10(22)14(26-5-18)28-13(7)24-3)27-15-9(21)8(20)12(23-2)16(29-15)30-25-4/h5,7-16,20-22H,1-4H3,(H,17,19)/t7-,8?,9-,10-,11?,12-,13?,14?,15?,16?/m0/s1.

What are the key properties of [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate?

[(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate has a molecular weight of 441.39 g/mol, XLogP of -3.26, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-5-acetamido-4-[(3S,5S)-3,4-dihydroxy-5-methoxy-6-methylperoxyoxan-2-yl]oxy-3-hydroxy-6-methoxyoxan-2-yl] formate is sourced from PubChem (CID 89176586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).