(2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate

C18H34O16 — CID 72947160

About (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate

(2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate (PubChem CID 72947160) has the molecular formula C18H34O16 and a molecular weight of 506.45 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate
• PubChem CID: 72947160
• Molecular Formula: C18H34O16
• Molecular Weight: 506.45 g/mol
• Exact Mass: 506.18
• IUPAC Name: (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate
• SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.O
• InChI: InChI=1S/C18H32O15.H2O/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24;/h4-28H,2-3H2,1H3;1H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16+,17-,18-;/m0./s1
• InChIKey: OGLXGRPNWAWKIN-PSCRFOEWSA-N
• XLogP: -7.37
• TPSA: 279.95 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	-7.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate?

The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate (CID 72947160) is (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate.

What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate?

The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate is C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.O.

What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate?

The InChIKey is OGLXGRPNWAWKIN-PSCRFOEWSA-N. The full InChI is InChI=1S/C18H32O15.H2O/c1-4-7(21)9(23)12(26)17(29-4)33-15-8(22)5(2-19)31-18(13(15)27)32-14-6(3-20)30-16(28)11(25)10(14)24;/h4-28H,2-3H2,1H3;1H2/t4-,5+,6+,7+,8-,9+,10+,11+,12-,13+,14+,15-,16+,17-,18-;/m0./s1.

What are the key properties of (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate?

(2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate has a molecular weight of 506.45 g/mol, XLogP of -7.37, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6S)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol;hydrate is sourced from PubChem (CID 72947160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).