methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate

C48H56Cl3NO20 — CID 53355851

About methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate (PubChem CID 53355851) has the molecular formula C48H56Cl3NO20 and a molecular weight of 1073.32 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate
• PubChem CID: 53355851
• Molecular Formula: C48H56Cl3NO20
• Molecular Weight: 1073.32 g/mol
• Exact Mass: 1071.25
• IUPAC Name: methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](Oc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C48H56Cl3NO20/c1-27(53)63-25-37(67-29(3)55)40(68-30(4)56)41-38(52-46(59)65-26-48(49,50)51)35(66-28(2)54)21-47(71-41,45(58)61-6)72-42-39(57)36(24-62-22-31-13-9-7-10-14-31)70-44(69-34-19-17-33(60-5)18-20-34)43(42)64-23-32-15-11-8-12-16-32/h7-20,35-44,57H,21-26H2,1-6H3,(H,52,59)/t35-,36+,37+,38+,39-,40+,41+,42-,43+,44+,47-/m0/s1
• InChIKey: HNINFVMNWIPTPG-MEHNZLDESA-N
• XLogP: 4.83
• TPSA: 254.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1073.32
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate (CID 53355851) is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](O)[C@@H](COCc3ccccc3)O[C@@H](Oc3ccc(OC)cc3)[C@@H]2OCc2ccccc2)C[C@H](OC(C)=O)[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[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-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate?

The InChIKey is HNINFVMNWIPTPG-MEHNZLDESA-N. The full InChI is InChI=1S/C48H56Cl3NO20/c1-27(53)63-25-37(67-29(3)55)40(68-30(4)56)41-38(52-46(59)65-26-48(49,50)51)35(66-28(2)54)21-47(71-41,45(58)61-6)72-42-39(57)36(24-62-22-31-13-9-7-10-14-31)70-44(69-34-19-17-33(60-5)18-20-34)43(42)64-23-32-15-11-8-12-16-32/h7-20,35-44,57H,21-26H2,1-6H3,(H,52,59)/t35-,36+,37+,38+,39-,40+,41+,42-,43+,44+,47-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate has a molecular weight of 1073.32 g/mol, XLogP of 4.83, 22 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-(4-methoxyphenoxy)-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-5-(2,2,2-trichloroethoxycarbonylamino)oxane-2-carboxylate is sourced from PubChem (CID 53355851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).