(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol

C40H80O11 — CID 101102760

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOC[C@@H](OCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C40H80O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-48-31-34(49-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(45)35(43)32(42)30-50-40-39(47)38(46)36(44)33(29-41)51-40/h32-47H,3-31H2,1-2H3/t32-,33-,34-,35-,36+,37-,38+,39-,40-/m1/s1
InChIKeyQEXITJWTKRIIAH-JGPMOYKUSA-N
MW737.07 g/mol
LogP5.69
Rot. Bonds36

About (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol (PubChem CID 101102760) has the molecular formula C40H80O11 and a molecular weight of 737.07 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol
PubChem CID101102760
Molecular FormulaC40H80O11
Molecular Weight737.07 g/mol
Exact Mass736.57
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCCOC[C@@H](OCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C40H80O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-48-31-34(49-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(45)35(43)32(42)30-50-40-39(47)38(46)36(44)33(29-41)51-40/h32-47H,3-31H2,1-2H3/t32-,33-,34-,35-,36+,37-,38+,39-,40-/m1/s1
InChIKeyQEXITJWTKRIIAH-JGPMOYKUSA-N
XLogP5.69
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500737.07
LogP ≤ 55.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5R,6R)-2-[(2R,3S,4R,5S)-2,6-didodecoxy-3,4,5-trihydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54590709
(2S,3R,4S,5R,6R)-2-(3-decoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57201077
(2S,3R,4S,5R,6R)-2-(3-heptoxy-2-hydroxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 57001964
(2S,3R,5R)-2-(3-hexadecoxy-2-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71241838
(2R,3R,4S,5R,6R)-2-[2,3-bis[(Z)-octadec-9-enoxy]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175541894
(2S,3S,4S,5S,6R)-2-(2-hexadecoxy-3-methoxypropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101378325
(3R,4R)-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptane-2,3,4,5-tetrol
CID 164799894
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-N-tetradecyl-6-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 174074470
2-[(2S,3S,4R)-3,4-dihydroxy-2-(tricosoxymethylamino)nonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70875683
6-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 160747634
(2S,3R,4S,5S)-6-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 158355738
(3R,4R)-6-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexane-1,2,3,4,5-pentol
CID 70822967

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol (CID 101102760) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol is CCCCCCCCCCCCCCOC[C@@H](OCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol?
The InChIKey is QEXITJWTKRIIAH-JGPMOYKUSA-N. The full InChI is InChI=1S/C40H80O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-48-31-34(49-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37(45)35(43)32(42)30-50-40-39(47)38(46)36(44)33(29-41)51-40/h32-47H,3-31H2,1-2H3/t32-,33-,34-,35-,36+,37-,38+,39-,40-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol has a molecular weight of 737.07 g/mol, XLogP of 5.69, 36 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R)-2,3,4-trihydroxy-5,6-di(tetradecoxy)hexoxy]oxane-3,4,5-triol is sourced from PubChem (CID 101102760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).