(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C48H94O11 — CID 71716001

IUPAC(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](OC2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H94O11/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38(34-31-28-25-22-19-16-15-17-20-23-26-29-32-37(2)3)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/t38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48?/m0/s1
InChIKeyOQTWCBQJEFWOSV-CBJCAYBESA-N
MW847.27 g/mol
LogP8.76
Rot. Bonds38

About (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71716001) has the molecular formula C48H94O11 and a molecular weight of 847.27 g/mol. Its IUPAC name is (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71716001
Molecular FormulaC48H94O11
Molecular Weight847.27 g/mol
Exact Mass846.68
IUPAC Name(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](OC2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIInChI=1S/C48H94O11/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38(34-31-28-25-22-19-16-15-17-20-23-26-29-32-37(2)3)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/t38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48?/m0/s1
InChIKeyOQTWCBQJEFWOSV-CBJCAYBESA-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 (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-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

Decyl Glucoside
CID 62142
dodecyl beta-D-maltoside
CID 114880
Aquacoat
CID 24832091
Myristyl Glucoside
CID 10126394
Lauryl Glucoside
CID 10893439
Cyclohexyl-Hexyl-Beta-D-Maltoside
CID 447688
Undecyl Glucoside
CID 113495
Arachidyl Glucoside
CID 9933984
Coco glucoside
CID 369373
Dodecyl-Alpha-D-Maltoside
CID 445456
Dodecyl beta-D-glucopyranoside
CID 93321
alpha-D-Allopyranoside, 6-deoxy-4-O-octyl-alpha-D-glucopyranosyl 6-deoxy-4-O-octyl-
CID 5273359

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71716001) is (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)O[C@@H]1O[C@@H](CO)[C@H](OC2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O.
What is the InChIKey of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OQTWCBQJEFWOSV-CBJCAYBESA-N. The full InChI is InChI=1S/C48H94O11/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24-27-30-33-38(34-31-28-25-22-19-16-15-17-20-23-26-29-32-37(2)3)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/t38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48?/m0/s1.
What are the key properties of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-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 (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-(2-methylpentatriacontan-17-yloxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71716001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).