methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

C26H36N2O12 — CID 129152393

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (PubChem CID 129152393) has the molecular formula C26H36N2O12 and a molecular weight of 568.58 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• PubChem CID: 129152393
• Molecular Formula: C26H36N2O12
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.23
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate
• SMILES: CNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C)c1
• InChI: InChI=1S/C26H36N2O12/c1-14-12-18(13-35-26(33)28(6)11-10-27-5)8-9-19(14)39-25-23(38-17(4)31)21(37-16(3)30)20(36-15(2)29)22(40-25)24(32)34-7/h8-9,12,20-23,25,27H,10-11,13H2,1-7H3/t20-,21-,22-,23+,25+/m0/s1
• InChIKey: MYTCYMTVHXONNL-FPDJOHNTSA-N
• XLogP: 0.85
• TPSA: 165.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate (CID 129152393) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is CNCCN(C)C(=O)OCc1ccc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c(C)c1.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

The InChIKey is MYTCYMTVHXONNL-FPDJOHNTSA-N. The full InChI is InChI=1S/C26H36N2O12/c1-14-12-18(13-35-26(33)28(6)11-10-27-5)8-9-19(14)39-25-23(38-17(4)31)21(37-16(3)30)20(36-15(2)29)22(40-25)24(32)34-7/h8-9,12,20-23,25,27H,10-11,13H2,1-7H3/t20-,21-,22-,23+,25+/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate has a molecular weight of 568.58 g/mol, XLogP of 0.85, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-methyl-4-[[methyl-[2-(methylamino)ethyl]carbamoyl]oxymethyl]phenoxy]oxane-2-carboxylate is sourced from PubChem (CID 129152393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).