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

C28H37NO12S2 — CID 10985113

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

methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10985113) has the molecular formula C28H37NO12S2 and a molecular weight of 643.73 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 10985113
• Molecular Formula: C28H37NO12S2
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.18
• IUPAC Name: methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: CCS[C@@]1(C(=O)OC)O[C@@H]([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]1Sc1ccccc1
• InChI: InChI=1S/C28H37NO12S2/c1-8-42-28(27(35)36-7)26(43-20-12-10-9-11-13-20)25(40-19(6)34)22(29-15(2)30)24(41-28)23(39-18(5)33)21(38-17(4)32)14-37-16(3)31/h9-13,21-26H,8,14H2,1-7H3,(H,29,30)/t21-,22+,23-,24-,25-,26+,28+/m1/s1
• InChIKey: CBZNDOIJCAZHDR-ZPOMJJLZSA-N
• XLogP: 2.03
• TPSA: 169.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10985113) is methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is CCS[C@@]1(C(=O)OC)O[C@@H]([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]1Sc1ccccc1.

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

The InChIKey is CBZNDOIJCAZHDR-ZPOMJJLZSA-N. The full InChI is InChI=1S/C28H37NO12S2/c1-8-42-28(27(35)36-7)26(43-20-12-10-9-11-13-20)25(40-19(6)34)22(29-15(2)30)24(41-28)23(39-18(5)33)21(38-17(4)32)14-37-16(3)31/h9-13,21-26H,8,14H2,1-7H3,(H,29,30)/t21-,22+,23-,24-,25-,26+,28+/m1/s1.

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

methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 643.73 g/mol, XLogP of 2.03, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-2-ethylsulfanyl-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10985113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).