(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

C17H31NO12 — CID 67156924

IUPAC(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
SMILESC[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/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
InChIKeyWLDBVPWSCOUGQI-SWDRYYDMSA-N
MW441.43 g/mol
LogP-5.65
Rot. Bonds6

About (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

(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 (PubChem CID 67156924) has the molecular formula C17H31NO12 and a molecular weight of 441.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67156924
Molecular FormulaC17H31NO12
Molecular Weight441.43 g/mol
Exact Mass441.18
IUPAC Name(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
SMILESC[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/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
InChIKeyWLDBVPWSCOUGQI-SWDRYYDMSA-N
XLogP-5.65
TPSA210.79 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500441.43
LogP ≤ 5-5.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (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 with MolForge

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Related Compounds

(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,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,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)-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
(2S,3R,4R,5R,6S)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91851174
(2S,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6R)-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91859676
(2R,3S,4S,5R,6R)-2-methyl-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 91853229
(2S,3S,4R,5S,6R)-2-methyl-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
CID 91857055
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-4,6-dihydroxy-2-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852332
(2R,3S,5R)-2-[(3S,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 58019724
(2R,3S,4R,5S,6S)-2-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 14237331

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[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,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?
The InChIKey is WLDBVPWSCOUGQI-SWDRYYDMSA-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 (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?
(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 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 (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 is sourced from PubChem (CID 67156924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).