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

C49H83N3O35 — CID 58567130

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

N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (PubChem CID 58567130) has the molecular formula C49H83N3O35 and a molecular weight of 1274.19 g/mol. Its IUPAC name is N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• PubChem CID: 58567130
• Molecular Formula: C49H83N3O35
• Molecular Weight: 1274.19 g/mol
• Exact Mass: 1273.48
• IUPAC Name: N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• SMILES: CC(=O)NC1[C@H](OC2C(O)[C@@H](O)C(CO)O[C@H]2O[C@@H]2C(O)[C@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@@H]2O)OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O
• InChI: InChI=1S/C49H83N3O35/c1-12-23(50-13(2)59)30(66)39(19(8-56)76-12)83-44-24(51-14(3)60)31(67)41(21(10-58)80-44)85-48-38(74)42(29(65)22(82-48)11-75-46-36(72)33(69)26(62)16(5-53)77-46)86-49-43(35(71)28(64)18(7-55)79-49)87-45-25(52-15(4)61)32(68)40(20(9-57)81-45)84-47-37(73)34(70)27(63)17(6-54)78-47/h12,16-49,53-58,62-74H,5-11H2,1-4H3,(H,50,59)(H,51,60)(H,52,61)/t12-,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-/m0/s1
• InChIKey: OFRGZHXIHIBWQY-PHWKWCRNSA-N
• XLogP: -14.77
• TPSA: 591.66 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 35
• Rotatable Bonds: 22
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.19
LogP ≤ 5	-14.77
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	35

Frequently Asked Questions

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

The IUPAC name of N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (CID 58567130) is N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide.

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

The canonical SMILES for N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is CC(=O)NC1[C@H](OC2C(O)[C@@H](O)C(CO)O[C@H]2O[C@@H]2C(O)[C@H](O[C@H]3C(CO)O[C@@H](O[C@H]4C(CO)O[C@@H](C)C(NC(C)=O)[C@H]4O)C(NC(C)=O)[C@H]3O)OC(CO[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@@H]2O)OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H]1O.

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

The InChIKey is OFRGZHXIHIBWQY-PHWKWCRNSA-N. The full InChI is InChI=1S/C49H83N3O35/c1-12-23(50-13(2)59)30(66)39(19(8-56)76-12)83-44-24(51-14(3)60)31(67)41(21(10-58)80-44)85-48-38(74)42(29(65)22(82-48)11-75-46-36(72)33(69)26(62)16(5-53)77-46)86-49-43(35(71)28(64)18(7-55)79-49)87-45-25(52-15(4)61)32(68)40(20(9-57)81-45)84-47-37(73)34(70)27(63)17(6-54)78-47/h12,16-49,53-58,62-74H,5-11H2,1-4H3,(H,50,59)(H,51,60)(H,52,61)/t12-,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-/m0/s1.

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

N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide has a molecular weight of 1274.19 g/mol, XLogP of -14.77, 22 rotatable bonds, 22 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4R,5R)-5-[(2S,4R,5R)-3-acetamido-5-[(2S,4S,5S)-4-[(2S,5R)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide is sourced from PubChem (CID 58567130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).