(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C49H96O11 — CID 71719044

IUPAC(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)CC)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)OC2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O
InChIInChI=1S/C49H96O11/c1-5-37(3)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(4)6-2)57-48-46(56)44(54)47(41(36-51)59-48)60-49-45(55)43(53)42(52)40(35-50)58-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42+,43-,44+,45-,46-,47-,48+,49?/m0/s1
InChIKeyOZRMWRKSVGENOC-ZOMXCWEZSA-N
MW861.30 g/mol
LogP14.00
Rot. Bonds38

About (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71719044) has the molecular formula C49H96O11 and a molecular weight of 861.30 g/mol. Its IUPAC name is (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71719044
Molecular FormulaC49H96O11
Molecular Weight861.30 g/mol
Exact Mass860.70
IUPAC Name(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)CC)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)OC2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O
InChIInChI=1S/C49H96O11/c1-5-37(3)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(4)6-2)57-48-46(56)44(54)47(41(36-51)59-48)60-49-45(55)43(53)42(52)40(35-50)58-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42+,43-,44+,45-,46-,47-,48+,49?/m0/s1
InChIKeyOZRMWRKSVGENOC-ZOMXCWEZSA-N
XLogP14.00
TPSA179.00 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds38
Heavy Atoms60
Complexity938

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500861.30
LogP ≤ 514.00
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)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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

dodecyl beta-D-maltoside
CID 114880
2-Ethylhexyl alpha-D-glucopyranoside
CID 24848590
Cyclohexyl-Hexyl-Beta-D-Maltoside
CID 447688
Dodecyl-Alpha-D-Maltoside
CID 445456
alpha-D-Allopyranoside, 6-deoxy-4-O-octyl-alpha-D-glucopyranosyl 6-deoxy-4-O-octyl-
CID 5273359
Nonyl 4-O-Alpha-D-Glucopyranosyl-Beta-D-Glucopyranoside
CID 11712472
(2R,3R,4S,5S,6R)-2-[(2S)-heptan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 118711819
Isopentyl gentiobioside
CID 131753153
(-)-menthyl beta-D-glucoside
CID 5459767
Undecyl-Beta-D-Maltopyranoside
CID 447793
Cymal-5
CID 5327073
beta-D-mannosyl phosphomycoketide
CID 11520518

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71719044) is (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)CC)O[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)OC2[C@H]([C@H]([C@@H]([C@@H](O2)CO)O)O)O)O)O.
What is the InChIKey of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OZRMWRKSVGENOC-ZOMXCWEZSA-N. The full InChI is InChI=1S/C49H96O11/c1-5-37(3)31-27-23-19-15-11-7-9-13-17-21-25-29-33-39(34-30-26-22-18-14-10-8-12-16-20-24-28-32-38(4)6-2)57-48-46(56)44(54)47(41(36-51)59-48)60-49-45(55)43(53)42(52)40(35-50)58-49/h37-56H,5-36H2,1-4H3/t37?,38?,39?,40-,41-,42+,43-,44+,45-,46-,47-,48+,49?/m0/s1.
What are the key properties of (3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 861.30 g/mol, XLogP of 14.00, 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)-6-(3,33-dimethylpentatriacontan-18-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71719044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).