1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C19H33NO13 — CID 118753080

IUPAC1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1CO
InChIInChI=1S/C19H33NO13/c1-6-11(25)12(26)14(28)18(30-6)33-17-10(5-22)31-19(15(29)13(17)27)32-16-8(4-21)20(7(2)23)3-9(16)24/h6,8-19,21-22,24-29H,3-5H2,1-2H3/t6-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,19-/m1/s1
InChIKeyCXYHCWWDNXTNJQ-QWWIYYRCSA-N
MW483.47 g/mol
LogP-5.39
Rot. Bonds6

About 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 118753080) has the molecular formula C19H33NO13 and a molecular weight of 483.47 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID118753080
Molecular FormulaC19H33NO13
Molecular Weight483.47 g/mol
Exact Mass483.20
IUPAC Name1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1C[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1CO
InChIInChI=1S/C19H33NO13/c1-6-11(25)12(26)14(28)18(30-6)33-17-10(5-22)31-19(15(29)13(17)27)32-16-8(4-21)20(7(2)23)3-9(16)24/h6,8-19,21-22,24-29H,3-5H2,1-2H3/t6-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,19-/m1/s1
InChIKeyCXYHCWWDNXTNJQ-QWWIYYRCSA-N
XLogP-5.39
TPSA219.07 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500483.47
LogP ≤ 5-5.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 118753080) is 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is CC(=O)N1C[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1CO.
What is the InChIKey of 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is CXYHCWWDNXTNJQ-QWWIYYRCSA-N. The full InChI is InChI=1S/C19H33NO13/c1-6-11(25)12(26)14(28)18(30-6)33-17-10(5-22)31-19(15(29)13(17)27)32-16-8(4-21)20(7(2)23)3-9(16)24/h6,8-19,21-22,24-29H,3-5H2,1-2H3/t6-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18+,19-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 483.47 g/mol, XLogP of -5.39, 6 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118753080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).