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

C57H96N2O44 — CID 91850873

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

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91850873) has the molecular formula C57H96N2O44 and a molecular weight of 1513.37 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 91850873
• Molecular Formula: C57H96N2O44
• Molecular Weight: 1513.37 g/mol
• Exact Mass: 1512.53
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[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](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@H]3O[C@H](CO)C(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C57H96N2O44/c1-12-25(69)33(77)38(82)52(89-12)99-44-24(59-14(3)67)49(86)90-21(9-65)43(44)98-50-23(58-13(2)66)32(76)42(20(8-64)95-50)97-57-48(102-51-37(81)26(70)15(68)10-87-51)46(101-54-40(84)35(79)28(72)17(5-61)92-54)31(75)22(96-57)11-88-56-47(103-55-41(85)36(80)29(73)18(6-62)93-55)45(30(74)19(7-63)94-56)100-53-39(83)34(78)27(71)16(4-60)91-53/h12,15-57,60-65,68-86H,4-11H2,1-3H3,(H,58,66)(H,59,67)/t12-,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+,43+,44+,45-,46-,47-,48-,49?,50-,51?,52-,53+,54+,55+,56-,57-/m0/s1
• InChIKey: YMPYIERIGLWKBY-XTMDWURISA-N
• XLogP: -18.67
• TPSA: 720.86 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 44
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.37
LogP ≤ 5	-18.67
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	44

Frequently Asked Questions

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

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91850873) is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[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](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@H]3O[C@H](CO)C(O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2OC2OC[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,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is YMPYIERIGLWKBY-XTMDWURISA-N. The full InChI is InChI=1S/C57H96N2O44/c1-12-25(69)33(77)38(82)52(89-12)99-44-24(59-14(3)67)49(86)90-21(9-65)43(44)98-50-23(58-13(2)66)32(76)42(20(8-64)95-50)97-57-48(102-51-37(81)26(70)15(68)10-87-51)46(101-54-40(84)35(79)28(72)17(5-61)92-54)31(75)22(96-57)11-88-56-47(103-55-41(85)36(80)29(73)18(6-62)93-55)45(30(74)19(7-63)94-56)100-53-39(83)34(78)27(71)16(4-60)91-53/h12,15-57,60-65,68-86H,4-11H2,1-3H3,(H,58,66)(H,59,67)/t12-,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+,43+,44+,45-,46-,47-,48-,49?,50-,51?,52-,53+,54+,55+,56-,57-/m0/s1.

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

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1513.37 g/mol, XLogP of -18.67, 25 rotatable bonds, 27 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-5-[(2S,3S,4S,5R,6R)-5-hydroxy-6-[[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91850873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).