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

C26H42O22 — CID 91854367

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

(2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 91854367) has the molecular formula C26H42O22 and a molecular weight of 706.60 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91854367
• Molecular Formula: C26H42O22
• Molecular Weight: 706.60 g/mol
• Exact Mass: 706.22
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@@H]1C(O)O[C@@H](C)[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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C26H42O22/c1-5-17(16(37)20(23(40)41-5)42-6(2)29)45-26-15(36)12(33)19(21(48-26)22(38)39)47-25-14(35)11(32)18(8(4-28)44-25)46-24-13(34)10(31)9(30)7(3-27)43-24/h5,7-21,23-28,30-37,40H,3-4H2,1-2H3,(H,38,39)/t5-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,23?,24-,25+,26+/m0/s1
• InChIKey: LXDOXIHJEGIRKC-SVKNGCRESA-N
• XLogP: -8.06
• TPSA: 350.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.60
LogP ≤ 5	-8.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 91854367) is (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

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

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

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

The InChIKey is LXDOXIHJEGIRKC-SVKNGCRESA-N. The full InChI is InChI=1S/C26H42O22/c1-5-17(16(37)20(23(40)41-5)42-6(2)29)45-26-15(36)12(33)19(21(48-26)22(38)39)47-25-14(35)11(32)18(8(4-28)44-25)46-24-13(34)10(31)9(30)7(3-27)43-24/h5,7-21,23-28,30-37,40H,3-4H2,1-2H3,(H,38,39)/t5-,7+,8+,9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,23?,24-,25+,26+/m0/s1.

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

(2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 706.60 g/mol, XLogP of -8.06, 10 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[(2S,3S,4R,5S)-5-acetyloxy-4,6-dihydroxy-2-methyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91854367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).