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

C44H74N4O30 — CID 91856439

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

N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91856439) has the molecular formula C44H74N4O30 and a molecular weight of 1139.07 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 91856439
• Molecular Formula: C44H74N4O30
• Molecular Weight: 1139.07 g/mol
• Exact Mass: 1138.44
• IUPAC Name: N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@H](O)[C@@H](CO)OC(O[C@H]4[C@@H](O)[C@@H](COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C44H74N4O30/c1-11-25(57)33(65)34(66)43(69-11)78-38-37(77-41-22(46-13(3)54)32(64)27(59)17(7-50)72-41)29(61)19(9-52)74-44(38)76-36-24(48-15(5)56)42(73-18(8-51)28(36)60)75-35-23(47-14(4)55)39(67)70-20(30(35)62)10-68-40-21(45-12(2)53)31(63)26(58)16(6-49)71-40/h11,16-44,49-52,57-67H,6-10H2,1-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t11-,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?,43?,44?/m0/s1
• InChIKey: KHOXPRHKJVSHDZ-HBTOBZLUSA-N
• XLogP: -12.50
• TPSA: 521.38 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 30
• Rotatable Bonds: 19
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1139.07
LogP ≤ 5	-12.50
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

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

The IUPAC name of N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91856439) is N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@H](O)[C@@H](CO)OC(O[C@H]4[C@@H](O)[C@@H](COC5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)OC(O)[C@@H]4NC(C)=O)[C@@H]3NC(C)=O)[C@@H]2OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O.

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

The InChIKey is KHOXPRHKJVSHDZ-HBTOBZLUSA-N. The full InChI is InChI=1S/C44H74N4O30/c1-11-25(57)33(65)34(66)43(69-11)78-38-37(77-41-22(46-13(3)54)32(64)27(59)17(7-50)72-41)29(61)19(9-52)74-44(38)76-36-24(48-15(5)56)42(73-18(8-51)28(36)60)75-35-23(47-14(4)55)39(67)70-20(30(35)62)10-68-40-21(45-12(2)53)31(63)26(58)16(6-49)71-40/h11,16-44,49-52,57-67H,6-10H2,1-5H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t11-,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?,43?,44?/m0/s1.

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

N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1139.07 g/mol, XLogP of -12.50, 19 rotatable bonds, 19 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4R,5S,6R)-2-[[(2R,3R,4R,5R)-5-acetamido-4-[(3R,4R,5S,6R)-3-acetamido-4-[(3R,4S,5S,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91856439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).