(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol

C17H30O14 — CID 91860588

About (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol (PubChem CID 91860588) has the molecular formula C17H30O14 and a molecular weight of 458.41 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol
• PubChem CID: 91860588
• Molecular Formula: C17H30O14
• Molecular Weight: 458.41 g/mol
• Exact Mass: 458.16
• IUPAC Name: (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C17H30O14/c1-4-7(19)10(22)12(24)17(29-4)31-14-9(21)6(30-15(26)13(14)25)3-28-16-11(23)8(20)5(18)2-27-16/h4-26H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-/m0/s1
• InChIKey: SPKDZEXYKCTAHJ-KYACMNSVSA-N
• XLogP: -5.91
• TPSA: 228.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	458.41
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol (CID 91860588) is (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol.

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

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

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

The InChIKey is SPKDZEXYKCTAHJ-KYACMNSVSA-N. The full InChI is InChI=1S/C17H30O14/c1-4-7(19)10(22)12(24)17(29-4)31-14-9(21)6(30-15(26)13(14)25)3-28-16-11(23)8(20)5(18)2-27-16/h4-26H,2-3H2,1H3/t4-,5+,6+,7-,8-,9+,10+,11+,12+,13+,14-,15-,16-,17-/m0/s1.

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

(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol has a molecular weight of 458.41 g/mol, XLogP of -5.91, 5 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-4-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 91860588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).