methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C25H35NO16 — CID 14754763

About methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 14754763) has the molecular formula C25H35NO16 and a molecular weight of 605.55 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 14754763
• Molecular Formula: C25H35NO16
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.20
• IUPAC Name: methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@](COC(C)=O)([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H35NO16/c1-11(27)26-22-20(40-16(6)32)19(39-15(5)31)21(24(34)35-8)42-25(22,10-37-13(3)29)23(41-17(7)33)18(38-14(4)30)9-36-12(2)28/h18-23H,9-10H2,1-8H3,(H,26,27)/t18-,19+,20+,21+,22-,23-,25-/m1/s1
• InChIKey: NKTXJWXTSSVPIR-DBTQVZPLSA-N
• XLogP: -1.35
• TPSA: 222.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 14754763) is methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@H]1O[C@@](COC(C)=O)([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is NKTXJWXTSSVPIR-DBTQVZPLSA-N. The full InChI is InChI=1S/C25H35NO16/c1-11(27)26-22-20(40-16(6)32)19(39-15(5)31)21(24(34)35-8)42-25(22,10-37-13(3)29)23(41-17(7)33)18(38-14(4)30)9-36-12(2)28/h18-23H,9-10H2,1-8H3,(H,26,27)/t18-,19+,20+,21+,22-,23-,25-/m1/s1.

What are the key properties of methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 605.55 g/mol, XLogP of -1.35, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(acetyloxymethyl)-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 14754763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).