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

C42H73N3O30 — CID 91847177

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

N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91847177) has the molecular formula C42H73N3O30 and a molecular weight of 1100.04 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 91847177
• Molecular Formula: C42H73N3O30
• Molecular Weight: 1100.04 g/mol
• Exact Mass: 1099.43
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C42H73N3O30/c1-11-23(54)30(61)32(63)40(68-11)74-36-22(45-14(4)52)39(70-19(8-49)27(36)58)67-10-20-28(59)37(75-41-33(64)31(62)26(57)18(7-48)71-41)34(65)42(72-20)73-35(15(5-46)43-12(2)50)24(55)16(53)9-66-38-21(44-13(3)51)29(60)25(56)17(6-47)69-38/h11,15-42,46-49,53-65H,5-10H2,1-4H3,(H,43,50)(H,44,51)(H,45,52)/t11-,15+,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,35-,36-,37+,38-,39-,40-,41+,42+/m1/s1
• InChIKey: RWYUCUWCFQSWQT-CGOAYFKDSA-N
• XLogP: -13.01
• TPSA: 523.51 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.04
LogP ≤ 5	-13.01
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91847177) is N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](C)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O.

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

The InChIKey is RWYUCUWCFQSWQT-CGOAYFKDSA-N. The full InChI is InChI=1S/C42H73N3O30/c1-11-23(54)30(61)32(63)40(68-11)74-36-22(45-14(4)52)39(70-19(8-49)27(36)58)67-10-20-28(59)37(75-41-33(64)31(62)26(57)18(7-48)71-41)34(65)42(72-20)73-35(15(5-46)43-12(2)50)24(55)16(53)9-66-38-21(44-13(3)51)29(60)25(56)17(6-47)69-38/h11,15-42,46-49,53-65H,5-10H2,1-4H3,(H,43,50)(H,44,51)(H,45,52)/t11-,15+,16-,17-,18-,19-,20-,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31+,32-,33-,34-,35-,36-,37+,38-,39-,40-,41+,42+/m1/s1.

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

N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1100.04 g/mol, XLogP of -13.01, 22 rotatable bonds, 20 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91847177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).