(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

C39H76O7 — CID 162914339

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC/C(=C\[C@@H](O)CCCCCCCCCCC[C@@H](C)CC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H76O7/c1-4-6-7-8-9-10-11-12-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-14-17-20-23-26-32(3)5-2/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t32-,34-,35+,36+,37-,38+,39+/m0/s1
InChIKeyDGQZVWDSEGIZRB-MJHXOTPNSA-N
MW657.03 g/mol
LogP8.52
Rot. Bonds31

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol (PubChem CID 162914339) has the molecular formula C39H76O7 and a molecular weight of 657.03 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
PubChem CID162914339
Molecular FormulaC39H76O7
Molecular Weight657.03 g/mol
Exact Mass656.56
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCCC/C(=C\[C@@H](O)CCCCCCCCCCC[C@@H](C)CC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C39H76O7/c1-4-6-7-8-9-10-11-12-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-14-17-20-23-26-32(3)5-2/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t32-,34-,35+,36+,37-,38+,39+/m0/s1
InChIKeyDGQZVWDSEGIZRB-MJHXOTPNSA-N
XLogP8.52
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.03
LogP ≤ 58.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

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Sarcinaxanthin monoglucoside
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(2R,3R,4S,5S,6R)-2-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10314695
Lyciumoside III
CID 131752673
Lyciumoside I
CID 10326675
Ncgc00380684-01_C16H28O7_
CID 56776223
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
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Rosiridin
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(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71511032
Neryl glucoside
CID 18688993

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol (CID 162914339) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol is CCCCCCCCCCCCCC/C(=C\[C@@H](O)CCCCCCCCCCC[C@@H](C)CC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
The InChIKey is DGQZVWDSEGIZRB-MJHXOTPNSA-N. The full InChI is InChI=1S/C39H76O7/c1-4-6-7-8-9-10-11-12-15-18-21-24-27-33(31-45-39-38(44)37(43)36(42)35(30-40)46-39)29-34(41)28-25-22-19-16-13-14-17-20-23-26-32(3)5-2/h29,32,34-44H,4-28,30-31H2,1-3H3/b33-29+/t32-,34-,35+,36+,37-,38+,39+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol has a molecular weight of 657.03 g/mol, XLogP of 8.52, 31 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E,4S,16S)-4-hydroxy-16-methyl-2-tetradecyloctadec-2-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162914339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).