(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol

C24H44O12 — CID 163026700

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol
SMILESC[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@H]1CC[C@@H](CO)O[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H44O12/c1-11-6-13(35-23-21(32)19(30)18(29)16(9-26)36-23)7-24(2,3)14(11)5-4-12(8-25)34-22-20(31)17(28)15(27)10-33-22/h11-23,25-32H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22-,23-/m1/s1
InChIKeyGWLFSUPWPHIRQN-GRMKGYBTSA-N
MW524.60 g/mol
LogP-2.16
Rot. Bonds9

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol (PubChem CID 163026700) has the molecular formula C24H44O12 and a molecular weight of 524.60 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol
PubChem CID163026700
Molecular FormulaC24H44O12
Molecular Weight524.60 g/mol
Exact Mass524.28
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol
SMILESC[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@H]1CC[C@@H](CO)O[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H44O12/c1-11-6-13(35-23-21(32)19(30)18(29)16(9-26)36-23)7-24(2,3)14(11)5-4-12(8-25)34-22-20(31)17(28)15(27)10-33-22/h11-23,25-32H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22-,23-/m1/s1
InChIKeyGWLFSUPWPHIRQN-GRMKGYBTSA-N
XLogP-2.16
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 5-2.16
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162922238
(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1S,4S,5R)-4-[(3R)-3-hydroxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol
CID 162865311
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 174643366
(2R,3R,4S,5S,6R)-2-[(1S,4R,5R)-4-[(3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162858093
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91854524
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,4S,6R)-4-hydroxy-6-(hydroxymethyl)-2,2-dimethylcyclohexyl]butan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101426793
(2S,3R,4S,5S,6R)-2-(1,3-dihydroxypropan-2-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10106330
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-(1,3-dihydroxypropan-2-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101255054
(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147761063
(2S,4R,5R)-2-[(3S,6R)-5,6-dihydroxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;methanol
CID 91516451
2-[2-[4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77473377
2-(hydroxymethyl)-6-(3,3,5-trimethyloxan-4-yl)oxyoxane-3,4,5-triol
CID 91451783

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol (CID 163026700) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol is C[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(C)(C)[C@H]1CC[C@@H](CO)O[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol?
The InChIKey is GWLFSUPWPHIRQN-GRMKGYBTSA-N. The full InChI is InChI=1S/C24H44O12/c1-11-6-13(35-23-21(32)19(30)18(29)16(9-26)36-23)7-24(2,3)14(11)5-4-12(8-25)34-22-20(31)17(28)15(27)10-33-22/h11-23,25-32H,4-10H2,1-3H3/t11-,12+,13+,14+,15+,16-,17+,18-,19+,20+,21-,22-,23-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol has a molecular weight of 524.60 g/mol, XLogP of -2.16, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,4S,5R)-4-[(3S)-4-hydroxy-3-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]-3,3,5-trimethylcyclohexyl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 163026700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).