N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

C21H37NO16 — CID 91855962

About N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 91855962) has the molecular formula C21H37NO16 and a molecular weight of 559.52 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(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)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 91855962
• Molecular Formula: C21H37NO16
• Molecular Weight: 559.52 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H]([C@H](O)CO)O[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C21H37NO16/c1-5-10(27)12(29)13(30)21(34-5)37-17-8(4-24)35-20(9(11(17)28)22-6(2)25)38-18-14(31)16(7(26)3-23)36-19(33)15(18)32/h5,7-21,23-24,26-33H,3-4H2,1-2H3,(H,22,25)/t5-,7+,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1
• InChIKey: LDIDOVYJPUMKBF-ZXNZFIDBSA-N
• XLogP: -7.04
• TPSA: 277.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	559.52
LogP ≤ 5	-7.04
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(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)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide (CID 91855962) is N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(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)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(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)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H]([C@H](O)CO)O[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is LDIDOVYJPUMKBF-ZXNZFIDBSA-N. The full InChI is InChI=1S/C21H37NO16/c1-5-10(27)12(29)13(30)21(34-5)37-17-8(4-24)35-20(9(11(17)28)22-6(2)25)38-18-14(31)16(7(26)3-23)36-19(33)15(18)32/h5,7-21,23-24,26-33H,3-4H2,1-2H3,(H,22,25)/t5-,7+,8+,9+,10+,11+,12+,13-,14+,15-,16+,17+,18-,19-,20-,21-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 559.52 g/mol, XLogP of -7.04, 8 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4S,5S,6S)-2-[(1R)-1,2-dihydroxyethyl]-3,5,6-trihydroxyoxan-4-yl]oxy-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 91855962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).