methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C50H64N2O24 — CID 163320753

About methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 163320753) has the molecular formula C50H64N2O24 and a molecular weight of 1077.05 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 163320753
• Molecular Formula: C50H64N2O24
• Molecular Weight: 1077.05 g/mol
• Exact Mass: 1076.38
• IUPAC Name: methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@@H](OC)O[C@@H]4CO[C@H](c5ccc(OC)cc5)O[C@H]34)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]23)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
• InChI: InChI=1S/C50H64N2O24/c1-23(53)51-36-32(67-26(4)56)19-50(49(60)63-9,75-43(36)40(69-28(6)58)33(68-27(5)57)20-64-25(3)55)76-44-38(59)48(71-35-22-65-45(73-41(35)44)29-13-11-10-12-14-29)74-42-37(52-24(2)54)47(62-8)70-34-21-66-46(72-39(34)42)30-15-17-31(61-7)18-16-30/h10-18,32-48,59H,19-22H2,1-9H3,(H,51,53)(H,52,54)/t32-,33+,34+,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47-,48-,50-/m0/s1
• InChIKey: LBKIVKAQUFINGZ-DKGJHKSRSA-N
• XLogP: 0.48
• TPSA: 311.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.05
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 163320753) is methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@@H](OC)O[C@@H]4CO[C@H](c5ccc(OC)cc5)O[C@H]34)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]23)C[C@H](OC(C)=O)[C@@H](NC(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)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is LBKIVKAQUFINGZ-DKGJHKSRSA-N. The full InChI is InChI=1S/C50H64N2O24/c1-23(53)51-36-32(67-26(4)56)19-50(49(60)63-9,75-43(36)40(69-28(6)58)33(68-27(5)57)20-64-25(3)55)76-44-38(59)48(71-35-22-65-45(73-41(35)44)29-13-11-10-12-14-29)74-42-37(52-24(2)54)47(62-8)70-34-21-66-46(72-39(34)42)30-15-17-31(61-7)18-16-30/h10-18,32-48,59H,19-22H2,1-9H3,(H,51,53)(H,52,54)/t32-,33+,34+,35+,36+,37+,38+,39-,40+,41-,42+,43+,44+,45-,46-,47-,48-,50-/m0/s1.

What are the key properties of methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1077.05 g/mol, XLogP of 0.48, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,4S,5R,6R)-2-[[(2S,4aR,6R,7R,8R,8aS)-6-[[(2S,4aR,6S,7R,8R,8aR)-7-acetamido-6-methoxy-2-(4-methoxyphenyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-acetamido-4-acetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 163320753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).