(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol

C22H38O16 — CID 167111903

About (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol

(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 167111903) has the molecular formula C22H38O16 and a molecular weight of 558.53 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 167111903
• Molecular Formula: C22H38O16
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.22
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H]1OC[C@H](O)[C@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C22H38O16/c1-7-17(19(12(27)5-32-7)38-22-14(29)9(24)2-8(3-23)35-22)36-21-16(31)18(11(26)6-34-21)37-20-15(30)13(28)10(25)4-33-20/h7-31H,2-6H2,1H3/t7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-/m0/s1
• InChIKey: FLMZOPJXKYFNLS-DBQNHGLXSA-N
• XLogP: -5.73
• TPSA: 246.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	-5.73
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol (CID 167111903) is (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol is C[C@@H]1OC[C@H](O)[C@H](O[C@@H]2O[C@H](CO)C[C@H](O)[C@H]2O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.

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

The InChIKey is FLMZOPJXKYFNLS-DBQNHGLXSA-N. The full InChI is InChI=1S/C22H38O16/c1-7-17(19(12(27)5-32-7)38-22-14(29)9(24)2-8(3-23)35-22)36-21-16(31)18(11(26)6-34-21)37-20-15(30)13(28)10(25)4-33-20/h7-31H,2-6H2,1H3/t7-,8-,9-,10+,11+,12-,13-,14+,15+,16+,17-,18-,19-,20-,21-,22-/m0/s1.

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

(2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 558.53 g/mol, XLogP of -5.73, 7 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5S)-4-[(2S,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 167111903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).