N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C27H47NO20 — CID 71041985

About N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 71041985) has the molecular formula C27H47NO20 and a molecular weight of 705.66 g/mol. Its IUPAC name is N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 71041985
• Molecular Formula: C27H47NO20
• Molecular Weight: 705.66 g/mol
• Exact Mass: 705.27
• IUPAC Name: N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C(O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(O)C2NC(C)=O)[C@H]1O
• InChI: InChI=1S/C27H47NO20/c1-3-8-14(34)23(20(40)27(43-8)47-22-10(5-30)42-24(41)18(38)17(22)37)48-25-12(28-7(2)32)15(35)21(11(6-31)45-25)46-26-19(39)16(36)13(33)9(4-29)44-26/h8-27,29-31,33-41H,3-6H2,1-2H3,(H,28,32)/t8?,9?,10?,11?,12?,13-,14-,15?,16?,17?,18?,19?,20?,21+,22+,23?,24+,25-,26-,27-/m0/s1
• InChIKey: GWJJNFXURIXRAN-ZBRRDJODSA-N
• XLogP: -8.19
• TPSA: 336.47 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	705.66
LogP ≤ 5	-8.19
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 71041985) is N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CCC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O)C(O)C2O)C(O)C(O[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)C(O)C3O)C(O)C2NC(C)=O)[C@H]1O.

What is the InChIKey of N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is GWJJNFXURIXRAN-ZBRRDJODSA-N. The full InChI is InChI=1S/C27H47NO20/c1-3-8-14(34)23(20(40)27(43-8)47-22-10(5-30)42-24(41)18(38)17(22)37)48-25-12(28-7(2)32)15(35)21(11(6-31)45-25)46-26-19(39)16(36)13(33)9(4-29)44-26/h8-27,29-31,33-41H,3-6H2,1-2H3,(H,28,32)/t8?,9?,10?,11?,12?,13-,14-,15?,16?,17?,18?,19?,20?,21+,22+,23?,24+,25-,26-,27-/m0/s1.

What are the key properties of N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 705.66 g/mol, XLogP of -8.19, 11 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,5S)-2-[(3S,6S)-2-ethyl-3,5-dihydroxy-6-[(3S,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 71041985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).