(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C48H94O11 — CID 71716003

IUPAC(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)CC)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H94O11/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38(34-31-28-25-22-19-16-15-17-20-23-26-29-32-37(3)5-2)56-47-45(55)43(53)46(40(36-50)58-47)59-48-44(54)42(52)41(51)39(35-49)57-48/h37-55H,4-36H2,1-3H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1
InChIKeyHFQCFAWDAWREDD-KUVWOARTSA-N
MW847.27 g/mol
LogP8.76
Rot. Bonds38

About (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71716003) has the molecular formula C48H94O11 and a molecular weight of 847.27 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71716003
Molecular FormulaC48H94O11
Molecular Weight847.27 g/mol
Exact Mass846.68
IUPAC Name(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)CC)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H94O11/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38(34-31-28-25-22-19-16-15-17-20-23-26-29-32-37(3)5-2)56-47-45(55)43(53)46(40(36-50)58-47)59-48-44(54)42(52)41(51)39(35-49)57-48/h37-55H,4-36H2,1-3H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1
InChIKeyHFQCFAWDAWREDD-KUVWOARTSA-N
XLogP8.76
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.27
LogP ≤ 58.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-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

Related Compounds

(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-pentatriacontan-17-yloxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71716600
(2R,5S)-2-[(3S,6R)-6-[(2R)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70889378
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[(2S)-dodecan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46191465
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-octadecan-8-yloxyoxane-3,4,5-triol
CID 22843670
(2R,3R,4S,5S,6R)-2-decan-5-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175684637
(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methoxyoctadecoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169047378
(3S,6R)-2-(hydroxymethyl)-6-octan-3-yloxyoxane-3,4,5-triol
CID 70889334
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(3R)-octan-3-yl]oxyoxane-3,4,5-triol
CID 99129955
(2R,4S,5S)-2-[(3S,4R,6R)-6-[(2R,3S)-3-[(2R,4R,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4-di(undecoxy)butan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153483940
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-(2-hexyldecoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102183323
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-nonan-5-yloxyoxane-3,4,5-triol
CID 101379975
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71716003) is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)CC)O[C@@H]1O[C@@H](CO)[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HFQCFAWDAWREDD-KUVWOARTSA-N. The full InChI is InChI=1S/C48H94O11/c1-4-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38(34-31-28-25-22-19-16-15-17-20-23-26-29-32-37(3)5-2)56-47-45(55)43(53)46(40(36-50)58-47)59-48-44(54)42(52)41(51)39(35-49)57-48/h37-55H,4-36H2,1-3H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 847.27 g/mol, XLogP of 8.76, 38 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylpentatriacontan-18-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71716003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).