N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

C29H42N2O16 — CID 10628264

About N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 10628264) has the molecular formula C29H42N2O16 and a molecular weight of 674.65 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 10628264
• Molecular Formula: C29H42N2O16
• Molecular Weight: 674.65 g/mol
• Exact Mass: 674.25
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]4OCC(=O)N[C@@H]34)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)cc1
• InChI: InChI=1S/C29H42N2O16/c1-11-20(36)22(38)23(39)29(42-11)47-26-19(30-12(2)34)27(43-14-6-4-13(40-3)5-7-14)45-16(9-33)24(26)46-28-18-25(41-10-17(35)31-18)21(37)15(8-32)44-28/h4-7,11,15-16,18-29,32-33,36-39H,8-10H2,1-3H3,(H,30,34)(H,31,35)/t11-,15+,16+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1
• InChIKey: MIEDBFLPYJSLNF-BGSHXNNCSA-N
• XLogP: -4.14
• TPSA: 253.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.65
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CID 10628264) is N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]4OCC(=O)N[C@@H]34)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)cc1.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is MIEDBFLPYJSLNF-BGSHXNNCSA-N. The full InChI is InChI=1S/C29H42N2O16/c1-11-20(36)22(38)23(39)29(42-11)47-26-19(30-12(2)34)27(43-14-6-4-13(40-3)5-7-14)45-16(9-33)24(26)46-28-18-25(41-10-17(35)31-18)21(37)15(8-32)44-28/h4-7,11,15-16,18-29,32-33,36-39H,8-10H2,1-3H3,(H,30,34)(H,31,35)/t11-,15+,16+,18+,19+,20+,21-,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 674.65 g/mol, XLogP of -4.14, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-5-[[(4aR,5S,7R,8R,8aR)-8-hydroxy-7-(hydroxymethyl)-3-oxo-4,4a,5,7,8,8a-hexahydropyrano[4,3-b][1,4]oxazin-5-yl]oxy]-6-(hydroxymethyl)-2-(4-methoxyphenoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 10628264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).