(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

C25H44O13 — CID 163047311

IUPAC(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESC[C@H](/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H44O13/c1-11(6-7-25(34)23(3,4)8-13(26)9-24(25,5)33)36-22-20(32)18(30)16(28)14(38-22)10-35-21-19(31)17(29)15(27)12(2)37-21/h6-7,11-22,26-34H,8-10H2,1-5H3/b7-6+/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20-,21-,22-,24+,25+/m1/s1
InChIKeyFGWBZEUKIFDRDD-DMTJQRHMSA-N
MW552.61 g/mol
LogP-2.74
Rot. Bonds7

About (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 163047311) has the molecular formula C25H44O13 and a molecular weight of 552.61 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID163047311
Molecular FormulaC25H44O13
Molecular Weight552.61 g/mol
Exact Mass552.28
IUPAC Name(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESC[C@H](/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H44O13/c1-11(6-7-25(34)23(3,4)8-13(26)9-24(25,5)33)36-22-20(32)18(30)16(28)14(38-22)10-35-21-19(31)17(29)15(27)12(2)37-21/h6-7,11-22,26-34H,8-10H2,1-5H3/b7-6+/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20-,21-,22-,24+,25+/m1/s1
InChIKeyFGWBZEUKIFDRDD-DMTJQRHMSA-N
XLogP-2.74
TPSA218.99 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500552.61
LogP ≤ 5-2.74
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,2S)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 163091013
2-[4-(1,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73319510
2-[[3,4-dihydroxy-5-[(2S,3S)-3-methylpentan-2-yl]oxyoxolan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162704967
(4S)-4-[(E,3R)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 56925338
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-4-[(4S,5S,6S)-1,4,5-trihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 174160039
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R)-4-[(1S,2S,4R)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-yl]oxyoxane-3,4,5-triol
CID 162851795
(2R)-3-methyl-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxane-2,4,5-triol
CID 171051882
4-[(E)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxybut-1-enyl]-4-hydroxy-3,5,5-trimethylcyclohex-2-en-1-one
CID 102003016
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R)-3,4,6-trihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 54429868
(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
(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,3S,5R,8R)-3-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162958843
(2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,4S,5R,6S)-4,5-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102338784

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol (CID 163047311) is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is C[C@H](/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(C)O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is FGWBZEUKIFDRDD-DMTJQRHMSA-N. The full InChI is InChI=1S/C25H44O13/c1-11(6-7-25(34)23(3,4)8-13(26)9-24(25,5)33)36-22-20(32)18(30)16(28)14(38-22)10-35-21-19(31)17(29)15(27)12(2)37-21/h6-7,11-22,26-34H,8-10H2,1-5H3/b7-6+/t11-,12+,13+,14-,15+,16-,17-,18+,19-,20-,21-,22-,24+,25+/m1/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol?
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 552.61 g/mol, XLogP of -2.74, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E,2R)-4-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]but-3-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 163047311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).