(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

C21H38O13 — CID 102375326

IUPAC(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCCCO[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C21H38O13/c1-5-6-29-19-16(28)18(34-21-15(27)13(25)11(23)8(3)31-21)17(9(4)32-19)33-20-14(26)12(24)10(22)7(2)30-20/h7-28H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyYUEHBKCBJJJQBP-GAWVDPLNSA-N
MW498.52 g/mol
LogP-3.06
Rot. Bonds7

About (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 102375326) has the molecular formula C21H38O13 and a molecular weight of 498.52 g/mol. Its IUPAC name is (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID102375326
Molecular FormulaC21H38O13
Molecular Weight498.52 g/mol
Exact Mass498.23
IUPAC Name(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCCCO[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O
InChIInChI=1S/C21H38O13/c1-5-6-29-19-16(28)18(34-21-15(27)13(25)11(23)8(3)31-21)17(9(4)32-19)33-20-14(26)12(24)10(22)7(2)30-20/h7-28H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17+,18-,19+,20-,21-/m0/s1
InChIKeyYUEHBKCBJJJQBP-GAWVDPLNSA-N
XLogP-3.06
TPSA196.99 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500498.52
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

(3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxane-2,4,5-triol
CID 91853821
(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-6-butoxy-4-hydroxy-2-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 162965326
(2S,3S,4S,5S,6R)-2,5-dimethyl-6-propoxyoxane-3,4-diol
CID 122522436
(2S,3R,4R,5R,6S)-2-methyl-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxane-3,4,5-triol
CID 91854438
(2R,3R,4S,5R,6S)-2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-methyl-6-[(2R,3R,4R,5S,6R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 163040774
2-[4,5-dihydroxy-2-methyl-6-(4,5,6-trihydroxy-2-methyloxan-3-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 146507394
(2R,3S,4S,5S,6R)-2-[(2R,3R,4R,5S,6S)-5-hydroxy-2-(hydroxymethyl)-6-propoxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167662677
(3S,5R)-2-[(3R,5S)-4,5-dihydroxy-2,6-dimethyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 121354836
[(2S,3S,4S,5S,6R)-4-[(2R,3R,4R,5S,6R)-3-acetyloxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S,3S,4R,5S,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-5-hydroxy-2-methyloxan-3-yl] acetate
CID 163076646
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 91857592
(2S,5R)-2-[(3S,6R)-3,5-dihydroxy-2-methyl-6-prop-2-ynoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 146169945
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R)-4,5,6-trihydroxy-2-methyloxan-3-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 91861088

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol (CID 102375326) is (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is CCCO[C@@H]1O[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is YUEHBKCBJJJQBP-GAWVDPLNSA-N. The full InChI is InChI=1S/C21H38O13/c1-5-6-29-19-16(28)18(34-21-15(27)13(25)11(23)8(3)31-21)17(9(4)32-19)33-20-14(26)12(24)10(22)7(2)30-20/h7-28H,5-6H2,1-4H3/t7-,8-,9-,10+,11+,12+,13+,14-,15-,16-,17+,18-,19+,20-,21-/m0/s1.
What are the key properties of (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 498.52 g/mol, XLogP of -3.06, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S,6S)-2-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methyl-6-propoxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102375326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).