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

C26H48O14 — CID 171916818

IUPAC(2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H48O14/c1-4-5-6-7-8-9-10-35-26-23(40-25-21(34)19(32)17(30)14(11-27)38-25)22(16(29)13(3)37-26)39-24-20(33)18(31)15(28)12(2)36-24/h12-34H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-/m1/s1
InChIKeyOIDIMGBVRRENOK-VJYSWUEHSA-N
MW584.66 g/mol
LogP-2.13
Rot. Bonds13

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

(2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 171916818) has the molecular formula C26H48O14 and a molecular weight of 584.66 g/mol. Its IUPAC name is (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID171916818
Molecular FormulaC26H48O14
Molecular Weight584.66 g/mol
Exact Mass584.30
IUPAC Name(2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H48O14/c1-4-5-6-7-8-9-10-35-26-23(40-25-21(34)19(32)17(30)14(11-27)38-25)22(16(29)13(3)37-26)39-24-20(33)18(31)15(28)12(2)36-24/h12-34H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-/m1/s1
InChIKeyOIDIMGBVRRENOK-VJYSWUEHSA-N
XLogP-2.13
TPSA217.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.66
LogP ≤ 5-2.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 171916818) is (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CCCCCCCCO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is OIDIMGBVRRENOK-VJYSWUEHSA-N. The full InChI is InChI=1S/C26H48O14/c1-4-5-6-7-8-9-10-35-26-23(40-25-21(34)19(32)17(30)14(11-27)38-25)22(16(29)13(3)37-26)39-24-20(33)18(31)15(28)12(2)36-24/h12-34H,4-11H2,1-3H3/t12-,13+,14-,15-,16-,17+,18+,19+,20+,21-,22-,23+,24-,25-,26-/m1/s1.
What are the key properties of (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
(2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 584.66 g/mol, XLogP of -2.13, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-hydroxy-2-methyl-6-octoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 171916818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).