methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C56H65NO21 — CID 101469264

About methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 101469264) has the molecular formula C56H65NO21 and a molecular weight of 1088.12 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 101469264
• Molecular Formula: C56H65NO21
• Molecular Weight: 1088.12 g/mol
• Exact Mass: 1087.40
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@]1(OC[C@H]2O[C@@H](Oc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C56H65NO21/c1-34(58)67-31-45(74-37(4)61)50(75-38(5)62)51-48(57-47(63)33-68-35(2)59)44(73-36(3)60)27-56(78-51,55(64)66-7)72-32-46-49(69-28-39-17-11-8-12-18-39)52(70-29-40-19-13-9-14-20-40)53(71-30-41-21-15-10-16-22-41)54(77-46)76-43-25-23-42(65-6)24-26-43/h8-26,44-46,48-54H,27-33H2,1-7H3,(H,57,63)/t44-,45+,46+,48+,49+,50+,51+,52-,53+,54+,56-/m0/s1
• InChIKey: XEDLZJYGWCCVFN-IJCQYJNYSA-N
• XLogP: 4.64
• TPSA: 260.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.12
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 101469264) is methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(OC[C@H]2O[C@@H](Oc3ccc(OC)cc3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)COC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.

What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is XEDLZJYGWCCVFN-IJCQYJNYSA-N. The full InChI is InChI=1S/C56H65NO21/c1-34(58)67-31-45(74-37(4)61)50(75-38(5)62)51-48(57-47(63)33-68-35(2)59)44(73-36(3)60)27-56(78-51,55(64)66-7)72-32-46-49(69-28-39-17-11-8-12-18-39)52(70-29-40-19-13-9-14-20-40)53(71-30-41-21-15-10-16-22-41)54(77-46)76-43-25-23-42(65-6)24-26-43/h8-26,44-46,48-54H,27-33H2,1-7H3,(H,57,63)/t44-,45+,46+,48+,49+,50+,51+,52-,53+,54+,56-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1088.12 g/mol, XLogP of 4.64, 26 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-2-[[(2R,3R,4S,5R,6S)-6-(4-methoxyphenoxy)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 101469264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).