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

C47H92O11 — CID 71718461

IUPAC(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(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/C47H92O11/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4)55-46-44(54)42(52)45(39(34-49)57-46)58-47-43(53)41(51)40(50)38(33-48)56-47/h35-54H,5-34H2,1-4H3/t38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1
InChIKeyQXHDDAUVOQFVSY-ORHIIKDBSA-N
MW833.24 g/mol
LogP8.23
Rot. Bonds36

About (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71718461) has the molecular formula C47H92O11 and a molecular weight of 833.24 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71718461
Molecular FormulaC47H92O11
Molecular Weight833.24 g/mol
Exact Mass832.66
IUPAC Name(2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(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/C47H92O11/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4)55-46-44(54)42(52)45(39(34-49)57-46)58-47-43(53)41(51)40(50)38(33-48)56-47/h35-54H,5-34H2,1-4H3/t38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1
InChIKeyQXHDDAUVOQFVSY-ORHIIKDBSA-N
XLogP8.23
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500833.24
LogP ≤ 58.23
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-dimethyltritriacontan-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-dimethyltritriacontan-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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71718461) is (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-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-dimethyltritriacontan-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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QXHDDAUVOQFVSY-ORHIIKDBSA-N. The full InChI is InChI=1S/C47H92O11/c1-35(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-37(32-28-24-20-16-12-8-6-10-14-18-22-26-30-36(3)4)55-46-44(54)42(52)45(39(34-49)57-46)58-47-43(53)41(51)40(50)38(33-48)56-47/h35-54H,5-34H2,1-4H3/t38-,39-,40+,41-,42+,43-,44-,45-,46+,47+/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-[(2S,3R,4R,5S,6R)-6-(2,32-dimethyltritriacontan-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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 833.24 g/mol, XLogP of 8.23, 36 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-dimethyltritriacontan-17-yloxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71718461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).