(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

C25H44O21 — CID 51000416

IUPAC(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H44O21/c1-5(29)18-15(36)12(33)16(37)23(43-18)45-20-13(34)9(30)7(3-27)42-25(20)46-21-14(35)10(31)6(2-26)41-24(21)44-19-11(32)8(4-28)40-22(39)17(19)38/h5-39H,2-4H2,1H3/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25+/m0/s1
InChIKeyAOHFQBGCCOUOCV-ODFFCZNRSA-N
MW680.61 g/mol
LogP-9.36
Rot. Bonds10

About (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol

(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol (PubChem CID 51000416) has the molecular formula C25H44O21 and a molecular weight of 680.61 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
PubChem CID51000416
Molecular FormulaC25H44O21
Molecular Weight680.61 g/mol
Exact Mass680.24
IUPAC Name(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILESC[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C25H44O21/c1-5(29)18-15(36)12(33)16(37)23(43-18)45-20-13(34)9(30)7(3-27)42-25(20)46-21-14(35)10(31)6(2-26)41-24(21)44-19-11(32)8(4-28)40-22(39)17(19)38/h5-39H,2-4H2,1H3/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25+/m0/s1
InChIKeyAOHFQBGCCOUOCV-ODFFCZNRSA-N
XLogP-9.36
TPSA347.83 Ų
H-Bond Donors14
H-Bond Acceptors21
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.61
LogP ≤ 5-9.36
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1021

Analyze (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
The IUPAC name of (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol (CID 51000416) is (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol is C[C@H](O)[C@H]1O[C@H](O[C@@H]2[C@@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@@H](O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
The InChIKey is AOHFQBGCCOUOCV-ODFFCZNRSA-N. The full InChI is InChI=1S/C25H44O21/c1-5(29)18-15(36)12(33)16(37)23(43-18)45-20-13(34)9(30)7(3-27)42-25(20)46-21-14(35)10(31)6(2-26)41-24(21)44-19-11(32)8(4-28)40-22(39)17(19)38/h5-39H,2-4H2,1H3/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23+,24+,25+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol?
(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol has a molecular weight of 680.61 g/mol, XLogP of -9.36, 10 rotatable bonds, 14 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(1S)-1-hydroxyethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol is sourced from PubChem (CID 51000416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).