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

C18H33NO13 — CID 11712533

IUPAC(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)CN[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO13/c1-28-5-9-10(23)11(24)13(26)17(30-9)32-16-8(4-21)29-18(14(27)12(16)25)31-15-6(3-20)19-2-7(15)22/h6-27H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-/m1/s1
InChIKeyXXWLBLSNDVTVRS-RQYCMJKJSA-N
MW471.46 g/mol
LogP-6.03
Rot. Bonds8

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

(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol (PubChem CID 11712533) has the molecular formula C18H33NO13 and a molecular weight of 471.46 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
PubChem CID11712533
Molecular FormulaC18H33NO13
Molecular Weight471.46 g/mol
Exact Mass471.20
IUPAC Name(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
SMILESCOC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)CN[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H33NO13/c1-28-5-9-10(23)11(24)13(26)17(30-9)32-16-8(4-21)29-18(14(27)12(16)25)31-15-6(3-20)19-2-7(15)22/h6-27H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-/m1/s1
InChIKeyXXWLBLSNDVTVRS-RQYCMJKJSA-N
XLogP-6.03
TPSA220.02 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.46
LogP ≤ 5-6.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,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-(hydroxymethyl)oxane-3,4,5-triol
CID 10004261
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59699542
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11664403
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 67156924
(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
(2S,3R,4S,5S,6S)-2-[(2S,3R,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)piperidin-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 94029804
(4R,5S)-5-[(2R,4R,5S)-5-[(2R,4S,5S)-6-[[(2S,4R,5S)-5-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,4-triol
CID 157421087
(2S,4S,5R)-2-[(3R,4R,6S)-6-fluoro-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol
CID 58680367
(3R,4R,6S)-2-(hydroxymethyl)-6-[(3S,4S,6S)-4,5,6-trihydroxy-2-(methoxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 140557407
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-(3,5-dihydroxypiperidin-4-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 100955351
(3R,4S,5S,6R)-6-[[(2S,3R,4R,5R,6R)-4-[(2S,3R,4R,5S,6R)-5-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(methoxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(methoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91857333
(2R,5S)-2-[(3S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71132378

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol (CID 11712533) is (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol is COC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)CN[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
The InChIKey is XXWLBLSNDVTVRS-RQYCMJKJSA-N. The full InChI is InChI=1S/C18H33NO13/c1-28-5-9-10(23)11(24)13(26)17(30-9)32-16-8(4-21)29-18(14(27)12(16)25)31-15-6(3-20)19-2-7(15)22/h6-27H,2-5H2,1H3/t6-,7-,8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol has a molecular weight of 471.46 g/mol, XLogP of -6.03, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(methoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 11712533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).