N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C63H104N4O45 — CID 101431719

About N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 101431719) has the molecular formula C63H104N4O45 and a molecular weight of 1637.51 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 101431719
• Molecular Formula: C63H104N4O45
• Molecular Weight: 1637.51 g/mol
• Exact Mass: 1636.60
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](CNc2ccccn2)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](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]3O[C@@H](CO)[C@H](O)[C@@H](O)C3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C63H104N4O45/c1-17(75)66-19(7-65-29-5-3-4-6-64-29)31(78)50(20(77)8-68)107-56-30(67-18(2)76)39(86)51(26(14-74)104-56)108-60-49(96)52(109-62-55(44(91)36(83)24(12-72)102-62)112-63-54(43(90)35(82)25(13-73)103-63)111-59-48(95)42(89)34(81)23(11-71)101-59)38(85)28(105-60)16-98-61-53(110-58-47(94)41(88)33(80)22(10-70)100-58)45(92)37(84)27(106-61)15-97-57-46(93)40(87)32(79)21(9-69)99-57/h3-6,19-28,30-63,68-74,77-96H,7-16H2,1-2H3,(H,64,65)(H,66,75)(H,67,76)/t19-,20+,21-,22-,23-,24-,25-,26+,27-,28+,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+,58-,59-,60-,61+,62-,63-/m0/s1
• InChIKey: YTSXUFSZYNEQSW-ILZHQQIPSA-N
• XLogP: -19.19
• TPSA: 777.01 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 47
• Rotatable Bonds: 33
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1637.51
LogP ≤ 5	-19.19
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	47

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 101431719) is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](CNc2ccccn2)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](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]3O[C@@H](CO)[C@H](O)[C@@H](O)C3O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is YTSXUFSZYNEQSW-ILZHQQIPSA-N. The full InChI is InChI=1S/C63H104N4O45/c1-17(75)66-19(7-65-29-5-3-4-6-64-29)31(78)50(20(77)8-68)107-56-30(67-18(2)76)39(86)51(26(14-74)104-56)108-60-49(96)52(109-62-55(44(91)36(83)24(12-72)102-62)112-63-54(43(90)35(82)25(13-73)103-63)111-59-48(95)42(89)34(81)23(11-71)101-59)38(85)28(105-60)16-98-61-53(110-58-47(94)41(88)33(80)22(10-70)100-58)45(92)37(84)27(106-61)15-97-57-46(93)40(87)32(79)21(9-69)99-57/h3-6,19-28,30-63,68-74,77-96H,7-16H2,1-2H3,(H,64,65)(H,66,75)(H,67,76)/t19-,20+,21-,22-,23-,24-,25-,26+,27-,28+,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+,58-,59-,60-,61+,62-,63-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 1637.51 g/mol, XLogP of -19.19, 33 rotatable bonds, 30 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-(pyridin-2-ylamino)hexan-3-yl]oxy-5-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 101431719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).