(2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

C31H54O25 — CID 166512326

About (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (PubChem CID 166512326) has the molecular formula C31H54O25 and a molecular weight of 826.75 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• PubChem CID: 166512326
• Molecular Formula: C31H54O25
• Molecular Weight: 826.75 g/mol
• Exact Mass: 826.30
• IUPAC Name: (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES: OC[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CC[C@H]2O[C@H](OC3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C31H54O25/c32-3-9-14(36)18(40)23(45)29(53-9)49-6-12-16(38)20(42)26(55-31-25(47)19(41)15(37)10(4-33)54-31)8(50-12)2-1-7-13(35)17(39)24(46)30(52-7)56-27-11(5-34)51-28(48)22(44)21(27)43/h7-48H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+,27?,28+,29+,30-,31?/m1/s1
• InChIKey: CAPSDTTVEINGTA-UAGCFFTDSA-N
• XLogP: -11.12
• TPSA: 417.75 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.75
LogP ≤ 5	-11.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

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

The IUPAC name of (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol (CID 166512326) is (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol.

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

The canonical SMILES for (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is OC[C@@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CC[C@H]2O[C@H](OC3[C@@H](CO)O[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is CAPSDTTVEINGTA-UAGCFFTDSA-N. The full InChI is InChI=1S/C31H54O25/c32-3-9-14(36)18(40)23(45)29(53-9)49-6-12-16(38)20(42)26(55-31-25(47)19(41)15(37)10(4-33)54-31)8(50-12)2-1-7-13(35)17(39)24(46)30(52-7)56-27-11(5-34)51-28(48)22(44)21(27)43/h7-48H,1-6H2/t7-,8-,9-,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20+,21-,22-,23-,24-,25+,26+,27?,28+,29+,30-,31?/m1/s1.

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

(2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol has a molecular weight of 826.75 g/mol, XLogP of -11.12, 13 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S,5R,6R)-2-[2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]ethyl]-6-[(2R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 166512326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).