(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H50O26 — CID 25010114

About (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 25010114) has the molecular formula C32H50O26 and a molecular weight of 850.73 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 25010114
• Molecular Formula: C32H50O26
• Molecular Weight: 850.73 g/mol
• Exact Mass: 850.26
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2[C@@H](O)[C@H](C)OC(O)[C@H]2O)O[C@H]1C
• InChI: InChI=1S/C32H50O26/c1-5-9(34)13(38)23(56-29-16(41)11(36)14(39)21(54-29)26(44)45)31(50-5)57-24-19(52-8(4)33)7(3)51-32(53-20-10(35)6(2)49-28(48)18(20)43)25(24)58-30-17(42)12(37)15(40)22(55-30)27(46)47/h5-7,9-25,28-32,34-43,48H,1-4H3,(H,44,45)(H,46,47)/t5-,6-,7-,9-,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24+,25-,28?,29-,30-,31+,32+/m0/s1
• InChIKey: XBDQWCUYSUMWCJ-JHBQKXLMSA-N
• XLogP: -8.09
• TPSA: 406.50 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.73
LogP ≤ 5	-8.09
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

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

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 25010114) is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

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

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2[C@@H](O)[C@H](C)OC(O)[C@H]2O)O[C@H]1C.

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

The InChIKey is XBDQWCUYSUMWCJ-JHBQKXLMSA-N. The full InChI is InChI=1S/C32H50O26/c1-5-9(34)13(38)23(56-29-16(41)11(36)14(39)21(54-29)26(44)45)31(50-5)57-24-19(52-8(4)33)7(3)51-32(53-20-10(35)6(2)49-28(48)18(20)43)25(24)58-30-17(42)12(37)15(40)22(55-30)27(46)47/h5-7,9-25,28-32,34-43,48H,1-4H3,(H,44,45)(H,46,47)/t5-,6-,7-,9-,10-,11-,12-,13+,14-,15-,16+,17+,18-,19-,20+,21-,22-,23-,24+,25-,28?,29-,30-,31+,32+/m0/s1.

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

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 850.73 g/mol, XLogP of -8.09, 11 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6R)-3-acetyloxy-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-methyl-6-[(3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 25010114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).