(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H51NO7 — CID 102039489

IUPAC(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C)C
InChIInChI=1S/C26H51NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)20(27(2)3)19-33-26-25(32)24(31)23(30)22(18-28)34-26/h16-17,20-26,28-32H,4-15,18-19H2,1-3H3/b17-16+/t20-,21+,22+,23-,24-,25+,26+/m0/s1
InChIKeySJWBHOQBARABKH-QHRJNYSLSA-N
MW489.69 g/mol
LogP2.35
Rot. Bonds19

About (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 102039489) has the molecular formula C26H51NO7 and a molecular weight of 489.69 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID102039489
Molecular FormulaC26H51NO7
Molecular Weight489.69 g/mol
Exact Mass489.37
IUPAC Name(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C)C
InChIInChI=1S/C26H51NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)20(27(2)3)19-33-26-25(32)24(31)23(30)22(18-28)34-26/h16-17,20-26,28-32H,4-15,18-19H2,1-3H3/b17-16+/t20-,21+,22+,23-,24-,25+,26+/m0/s1
InChIKeySJWBHOQBARABKH-QHRJNYSLSA-N
XLogP2.35
TPSA122.85 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.69
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]azanium
CID 53262390
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(pentylamino)octadec-4-enoxy]oxane-3,4,5-triol
CID 174544407
(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icos-11-enamide
CID 134747812
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]octadec-11-enamide
CID 138206917
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]heptacos-12-enamide
CID 138283442
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentacos-4-en-2-yl]triacont-15-enamide
CID 138201453
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tricos-11-enamide
CID 138306823
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138271854
N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide
CID 163112315
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]tetracont-21-enamide
CID 138130014
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-4-en-2-yl]docos-11-enamide
CID 138186961
(Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-4-en-2-yl]tetratriacont-19-enamide
CID 138144487

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 102039489) is (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C)C.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SJWBHOQBARABKH-QHRJNYSLSA-N. The full InChI is InChI=1S/C26H51NO7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(29)20(27(2)3)19-33-26-25(32)24(31)23(30)22(18-28)34-26/h16-17,20-26,28-32H,4-15,18-19H2,1-3H3/b17-16+/t20-,21+,22+,23-,24-,25+,26+/m0/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 489.69 g/mol, XLogP of 2.35, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-[(E,2S,3R)-2-(dimethylamino)-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 102039489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).