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

C34H57NO24 — CID 91857726

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

[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (PubChem CID 91857726) has the molecular formula C34H57NO24 and a molecular weight of 863.81 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• PubChem CID: 91857726
• Molecular Formula: C34H57NO24
• Molecular Weight: 863.81 g/mol
• Exact Mass: 863.33
• IUPAC Name: [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](C)O[C@H]3O)O[C@@H](C)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1OC(C)=O
• InChI: InChI=1S/C34H57NO24/c1-8-16(40)22(46)27(30(49)50-8)58-34-29(26(18(42)10(3)52-34)57-32-24(48)21(45)19(43)13(6-36)55-32)59-31-15(35-11(4)38)25(20(44)14(7-37)54-31)56-33-28(53-12(5)39)23(47)17(41)9(2)51-33/h8-10,13-34,36-37,40-49H,6-7H2,1-5H3,(H,35,38)/t8-,9-,10-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-/m0/s1
• InChIKey: LAAYTQRWDJEPSP-QSYORQDFSA-N
• XLogP: -8.13
• TPSA: 381.23 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	863.81
LogP ≤ 5	-8.13
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate (CID 91857726) is [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate.

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

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

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

The InChIKey is LAAYTQRWDJEPSP-QSYORQDFSA-N. The full InChI is InChI=1S/C34H57NO24/c1-8-16(40)22(46)27(30(49)50-8)58-34-29(26(18(42)10(3)52-34)57-32-24(48)21(45)19(43)13(6-36)55-32)59-31-15(35-11(4)38)25(20(44)14(7-37)54-31)56-33-28(53-12(5)39)23(47)17(41)9(2)51-33/h8-10,13-34,36-37,40-49H,6-7H2,1-5H3,(H,35,38)/t8-,9-,10-,13+,14+,15+,16-,17-,18-,19+,20+,21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,32+,33-,34-/m0/s1.

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

[(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 863.81 g/mol, XLogP of -8.13, 12 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-[(2S,3R,4R,5S,6S)-5-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2R,3R,4R,5R,6S)-2,4,5-trihydroxy-6-methyloxan-3-yl]oxyoxan-3-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 91857726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).