(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C24H42O21 — CID 162842789

About (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162842789) has the molecular formula C24H42O21 and a molecular weight of 666.58 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162842789
• Molecular Formula: C24H42O21
• Molecular Weight: 666.58 g/mol
• Exact Mass: 666.22
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C[C@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)CO
• InChI: InChI=1S/C24H42O21/c1-5(28)17(9(30)6(29)2-25)42-23-15(36)12(33)18(8(4-27)41-23)43-24-16(37)13(34)19(20(45-24)21(38)39)44-22-14(35)11(32)10(31)7(3-26)40-22/h5-20,22-37H,2-4H2,1H3,(H,38,39)/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14+,15+,16+,17-,18+,19-,20-,22-,23-,24+/m0/s1
• InChIKey: NMLYLMUTQIOVJB-BQESXCCDSA-N
• XLogP: -8.99
• TPSA: 355.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.58
LogP ≤ 5	-8.99
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 162842789) is (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

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

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is NMLYLMUTQIOVJB-BQESXCCDSA-N. The full InChI is InChI=1S/C24H42O21/c1-5(28)17(9(30)6(29)2-25)42-23-15(36)12(33)18(8(4-27)41-23)43-24-16(37)13(34)19(20(45-24)21(38)39)44-22-14(35)11(32)10(31)7(3-26)40-22/h5-20,22-37H,2-4H2,1H3,(H,38,39)/t5-,6-,7+,8+,9-,10+,11-,12+,13+,14+,15+,16+,17-,18+,19-,20-,22-,23-,24+/m0/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 666.58 g/mol, XLogP of -8.99, 13 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2S,3S,4S,5S)-2,4,5,6-tetrahydroxyhexan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162842789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).