(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol

C24H47NO7 — CID 162704950

IUPAC(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol
SMILES[2H]N([2H])[C@@]([2H])(C([2H])([2H])O)[C@](O)(/C=C/CCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31,19(25)17-27)23-22(30)21(29)20(28)18(16-26)32-23/h14-15,18-23,26-31H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20-,21+,22-,23?,24-/m1/s1/i17D2,19D/hD2
InChIKeyLJFVNHQEDBTKFI-HPMMPVPBSA-N
MW466.67 g/mol
LogP1.14
Rot. Bonds18

About (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol (PubChem CID 162704950) has the molecular formula C24H47NO7 and a molecular weight of 466.67 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol
PubChem CID162704950
Molecular FormulaC24H47NO7
Molecular Weight466.67 g/mol
Exact Mass466.37
IUPAC Name(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol
SMILES[2H]N([2H])[C@@]([2H])(C([2H])([2H])O)[C@](O)(/C=C/CCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31,19(25)17-27)23-22(30)21(29)20(28)18(16-26)32-23/h14-15,18-23,26-31H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20-,21+,22-,23?,24-/m1/s1/i17D2,19D/hD2
InChIKeyLJFVNHQEDBTKFI-HPMMPVPBSA-N
XLogP1.14
TPSA156.63 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 51.14
H-Bond Donors ≤ 57
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol (CID 162704950) is (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol is [2H]N([2H])[C@@]([2H])(C([2H])([2H])O)[C@](O)(/C=C/CCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol?
The InChIKey is LJFVNHQEDBTKFI-HPMMPVPBSA-N. The full InChI is InChI=1S/C24H47NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(31,19(25)17-27)23-22(30)21(29)20(28)18(16-26)32-23/h14-15,18-23,26-31H,2-13,16-17,25H2,1H3/b15-14+/t18-,19+,20-,21+,22-,23?,24-/m1/s1/i17D2,19D/hD2.
What are the key properties of (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol?
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol has a molecular weight of 466.67 g/mol, XLogP of 1.14, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E,2S,3R)-1,1,2-trideuterio-2-(dideuterioamino)-1,3-dihydroxyoctadec-4-en-3-yl]oxane-3,4,5-triol is sourced from PubChem (CID 162704950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).