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

C23H33NO13S2 — CID 10722214

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

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10722214) has the molecular formula C23H33NO13S2 and a molecular weight of 595.65 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 10722214
• Molecular Formula: C23H33NO13S2
• Molecular Weight: 595.65 g/mol
• Exact Mass: 595.14
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CCOC(=S)S[C@@]1(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)C(COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C23H33NO13S2/c1-8-32-22(38)39-23(21(30)31-7)9-16(34-13(4)27)18(24-11(2)25)20(37-23)19(36-15(6)29)17(35-14(5)28)10-33-12(3)26/h16-20H,8-10H2,1-7H3,(H,24,25)/t16-,17?,18+,19+,20+,23+/m0/s1
• InChIKey: FFSWHKBJBFZYLG-DWBNIUHNSA-N
• XLogP: 0.56
• TPSA: 179.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.65
LogP ≤ 5	0.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10722214) is methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

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

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

The InChIKey is FFSWHKBJBFZYLG-DWBNIUHNSA-N. The full InChI is InChI=1S/C23H33NO13S2/c1-8-32-22(38)39-23(21(30)31-7)9-16(34-13(4)27)18(24-11(2)25)20(37-23)19(36-15(6)29)17(35-14(5)28)10-33-12(3)26/h16-20H,8-10H2,1-7H3,(H,24,25)/t16-,17?,18+,19+,20+,23+/m0/s1.

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

methyl (2R,4S,5R,6R)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 595.65 g/mol, XLogP of 0.56, 11 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)-5-acetamido-4-acetyloxy-2-ethoxycarbothioylsulfanyl-6-[(1S)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10722214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).