(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C48H94O11 — CID 71716002

IUPAC(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)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/c1-5-37(4)31-27-23-19-15-11-7-9-13-17-21-25-29-33-38(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(2)3)56-47-45(55)43(53)46(40(35-50)58-47)59-48-44(54)42(52)41(51)39(34-49)57-48/h36-55H,5-35H2,1-4H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1
InChIKeyOZFVGMFYCHACMY-KUVWOARTSA-N
MW847.27 g/mol
LogP8.62
Rot. Bonds37

About (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71716002) 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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71716002
Molecular FormulaC48H94O11
Molecular Weight847.27 g/mol
Exact Mass846.68
IUPAC Name(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)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/c1-5-37(4)31-27-23-19-15-11-7-9-13-17-21-25-29-33-38(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(2)3)56-47-45(55)43(53)46(40(35-50)58-47)59-48-44(54)42(52)41(51)39(34-49)57-48/h36-55H,5-35H2,1-4H3/t37?,38?,39-,40-,41+,42-,43+,44-,45-,46-,47+,48+/m0/s1
InChIKeyOZFVGMFYCHACMY-KUVWOARTSA-N
XLogP8.62
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms59
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500847.27
LogP ≤ 58.62
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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71716002) is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(C)CCCCCCCCCCCCCCC(CCCCCCCCCCCCCCC(C)C)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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is OZFVGMFYCHACMY-KUVWOARTSA-N. The full InChI is InChI=1S/C48H94O11/c1-5-37(4)31-27-23-19-15-11-7-9-13-17-21-25-29-33-38(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(2)3)56-47-45(55)43(53)46(40(35-50)58-47)59-48-44(54)42(52)41(51)39(34-49)57-48/h36-55H,5-35H2,1-4H3/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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 847.27 g/mol, XLogP of 8.62, 37 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)-6-(2,32-dimethyltetratriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71716002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).