methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C18H31NO14 — CID 118546362

About methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 118546362) has the molecular formula C18H31NO14 and a molecular weight of 485.44 g/mol. Its IUPAC name is methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 118546362
• Molecular Formula: C18H31NO14
• Molecular Weight: 485.44 g/mol
• Exact Mass: 485.17
• IUPAC Name: methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OCC2O[C@H](O)C(O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C18H31NO14/c1-6(21)19-10-7(22)3-18(17(29)30-2,33-15(10)11(24)8(23)4-20)31-5-9-12(25)13(26)14(27)16(28)32-9/h7-16,20,22-28H,3-5H2,1-2H3,(H,19,21)/t7-,8-,9?,10-,11-,12-,13+,14?,15?,16+,18-/m1/s1
• InChIKey: JKDRPSPXNOIFRZ-XZTUAVKRSA-N
• XLogP: -5.96
• TPSA: 244.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	485.44
LogP ≤ 5	-5.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 118546362) is methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCC2O[C@H](O)C(O)[C@@H](O)[C@@H]2O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O1.

What is the InChIKey of methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

The InChIKey is JKDRPSPXNOIFRZ-XZTUAVKRSA-N. The full InChI is InChI=1S/C18H31NO14/c1-6(21)19-10-7(22)3-18(17(29)30-2,33-15(10)11(24)8(23)4-20)31-5-9-12(25)13(26)14(27)16(28)32-9/h7-16,20,22-28H,3-5H2,1-2H3,(H,19,21)/t7-,8-,9?,10-,11-,12-,13+,14?,15?,16+,18-/m1/s1.

What are the key properties of methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?

methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 485.44 g/mol, XLogP of -5.96, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,5R)-5-acetamido-4-hydroxy-2-[[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 118546362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).