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

C37H63N3O25 — CID 123740799

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

N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (PubChem CID 123740799) has the molecular formula C37H63N3O25 and a molecular weight of 949.91 g/mol. Its IUPAC name is N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
• PubChem CID: 123740799
• Molecular Formula: C37H63N3O25
• Molecular Weight: 949.91 g/mol
• Exact Mass: 949.38
• IUPAC Name: N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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]2OC2[C@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C37H63N3O25/c1-10-19(38-11(2)46)26(53)30(17(8-44)57-10)62-35-21(40-13(4)48)27(54)31(18(9-45)61-35)63-36-29(56)32(24(51)16(7-43)59-36)64-37-33(28(55)23(50)15(6-42)60-37)65-34-20(39-12(3)47)25(52)22(49)14(5-41)58-34/h10,14-37,41-45,49-56H,5-9H2,1-4H3,(H,38,46)(H,39,47)(H,40,48)/t10-,14?,15?,16?,17?,18?,19+,20?,21-,22+,23+,24+,25+,26?,27?,28?,29+,30+,31+,32?,33?,34-,35-,36-,37+/m0/s1
• InChIKey: BREDVBVMBNOHJC-RZHVUNMPSA-N
• XLogP: -10.42
• TPSA: 433.36 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.91
LogP ≤ 5	-10.42
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide (CID 123740799) is N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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]2OC2[C@H](O)C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](C)[C@@H](NC(C)=O)C4O)[C@@H](NC(C)=O)C3O)[C@@H]2O)OC(CO)[C@@H](O)[C@@H]1O.

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

The InChIKey is BREDVBVMBNOHJC-RZHVUNMPSA-N. The full InChI is InChI=1S/C37H63N3O25/c1-10-19(38-11(2)46)26(53)30(17(8-44)57-10)62-35-21(40-13(4)48)27(54)31(18(9-45)61-35)63-36-29(56)32(24(51)16(7-43)59-36)64-37-33(28(55)23(50)15(6-42)60-37)65-34-20(39-12(3)47)25(52)22(49)14(5-41)58-34/h10,14-37,41-45,49-56H,5-9H2,1-4H3,(H,38,46)(H,39,47)(H,40,48)/t10-,14?,15?,16?,17?,18?,19+,20?,21-,22+,23+,24+,25+,26?,27?,28?,29+,30+,31+,32?,33?,34-,35-,36-,37+/m0/s1.

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

N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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 949.91 g/mol, XLogP of -10.42, 16 rotatable bonds, 16 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)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 123740799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).