[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate

C37H63NO24 — CID 42599768

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

[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 42599768) has the molecular formula C37H63NO24 and a molecular weight of 905.89 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• PubChem CID: 42599768
• Molecular Formula: C37H63NO24
• Molecular Weight: 905.89 g/mol
• Exact Mass: 905.37
• IUPAC Name: [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• SMILES: CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1NC(C)=O
• InChI: InChI=1S/C37H63NO24/c1-7-8-52-35-30(25(49)19(43)11(2)53-35)61-37-32(29(21(45)13(4)55-37)60-34-27(51)24(48)22(46)16(9-39)58-34)62-33-18(38-14(5)41)28(23(47)17(10-40)57-33)59-36-31(56-15(6)42)26(50)20(44)12(3)54-36/h11-13,16-37,39-40,43-51H,7-10H2,1-6H3,(H,38,41)/t11-,12-,13-,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: LHXGHWYHGZZJJH-ZOBJIIRQSA-N
• XLogP: -6.69
• TPSA: 370.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	905.89
LogP ≤ 5	-6.69
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 42599768) is [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

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

The canonical SMILES for [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is CCCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2OC(C)=O)[C@H]1NC(C)=O.

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

The InChIKey is LHXGHWYHGZZJJH-ZOBJIIRQSA-N. The full InChI is InChI=1S/C37H63NO24/c1-7-8-52-35-30(25(49)19(43)11(2)53-35)61-37-32(29(21(45)13(4)55-37)60-34-27(51)24(48)22(46)16(9-39)58-34)62-33-18(38-14(5)41)28(23(47)17(10-40)57-33)59-36-31(56-15(6)42)26(50)20(44)12(3)54-36/h11-13,16-37,39-40,43-51H,7-10H2,1-6H3,(H,38,41)/t11-,12-,13-,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 [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate?

[(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 905.89 g/mol, XLogP of -6.69, 15 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-2-propoxyoxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 42599768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).