(2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid

C22H36O20 — CID 171127079

About (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid (PubChem CID 171127079) has the molecular formula C22H36O20 and a molecular weight of 620.51 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 171127079
• Molecular Formula: C22H36O20
• Molecular Weight: 620.51 g/mol
• Exact Mass: 620.18
• IUPAC Name: (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C22H36O20/c23-1-6-8(27)15(41-20-9(28)7(26)4(24)2-36-20)13(32)22(38-6)40-14-5(25)3-37-21(12(14)31)42-16-10(29)17(18(33)34)39-19(35)11(16)30/h4-17,19-32,35H,1-3H2,(H,33,34)/t4-,5-,6-,7+,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,19?,20+,21+,22-/m1/s1
• InChIKey: XPCUAPGOHGHLDL-DVGKEQAOSA-N
• XLogP: -8.38
• TPSA: 324.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.51
LogP ≤ 5	-8.38
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid (CID 171127079) is (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H]2O)[C@@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid?

The InChIKey is XPCUAPGOHGHLDL-DVGKEQAOSA-N. The full InChI is InChI=1S/C22H36O20/c23-1-6-8(27)15(41-20-9(28)7(26)4(24)2-36-20)13(32)22(38-6)40-14-5(25)3-37-21(12(14)31)42-16-10(29)17(18(33)34)39-19(35)11(16)30/h4-17,19-32,35H,1-3H2,(H,33,34)/t4-,5-,6-,7+,8-,9-,10+,11-,12-,13-,14+,15+,16+,17+,19?,20+,21+,22-/m1/s1.

What are the key properties of (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid has a molecular weight of 620.51 g/mol, XLogP of -8.38, 8 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-4-[(2S,3R,4S,5R)-4-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,5,6-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 171127079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).