(2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C17H31NO12 — CID 11744004

About (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 11744004) has the molecular formula C17H31NO12 and a molecular weight of 441.43 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• PubChem CID: 11744004
• Molecular Formula: C17H31NO12
• Molecular Weight: 441.43 g/mol
• Exact Mass: 441.18
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES: C[C@H]1O[C@H](OC2[C@@H](CO)O[C@H](OC3C(O)CNC3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C17H31NO12/c1-5-9(22)10(23)12(25)16(27-5)30-15-8(4-20)28-17(13(26)11(15)24)29-14-6(3-19)18-2-7(14)21/h5-26H,2-4H2,1H3/t5-,6?,7?,8-,9-,10+,11-,12-,13-,14?,15?,16-,17-/m1/s1
• InChIKey: WLDBVPWSCOUGQI-LTYVBWOUSA-N
• XLogP: -5.65
• TPSA: 210.79 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	441.43
LogP ≤ 5	-5.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 11744004) is (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

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

The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is C[C@H]1O[C@H](OC2[C@@H](CO)O[C@H](OC3C(O)CNC3CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is WLDBVPWSCOUGQI-LTYVBWOUSA-N. The full InChI is InChI=1S/C17H31NO12/c1-5-9(22)10(23)12(25)16(27-5)30-15-8(4-20)28-17(13(26)11(15)24)29-14-6(3-19)18-2-7(14)21/h5-26H,2-4H2,1H3/t5-,6?,7?,8-,9-,10+,11-,12-,13-,14?,15?,16-,17-/m1/s1.

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

(2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 441.43 g/mol, XLogP of -5.65, 6 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5S,6R)-2-[(2R,4R,5R,6S)-4,5-dihydroxy-6-[4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11744004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).