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

C23H45NO6 — CID 126503400

IUPAC2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COC1OCC(O)C(O)C1O
InChIInChI=1S/C23H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18(24)16-29-23-22(28)21(27)20(26)17-30-23/h14-15,18-23,25-28H,2-13,16-17,24H2,1H3/b15-14+/t18-,19+,20?,21?,22?,23?/m0/s1
InChIKeyZFUFOJUCNITFRT-HGEYMXGPSA-N
MW431.61 g/mol
LogP2.39
Rot. Bonds17

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

2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol (PubChem CID 126503400) has the molecular formula C23H45NO6 and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol
PubChem CID126503400
Molecular FormulaC23H45NO6
Molecular Weight431.61 g/mol
Exact Mass431.32
IUPAC Name2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COC1OCC(O)C(O)C1O
InChIInChI=1S/C23H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18(24)16-29-23-22(28)21(27)20(26)17-30-23/h14-15,18-23,25-28H,2-13,16-17,24H2,1H3/b15-14+/t18-,19+,20?,21?,22?,23?/m0/s1
InChIKeyZFUFOJUCNITFRT-HGEYMXGPSA-N
XLogP2.39
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.39
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 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
CID 101410146
(2S,3S,4S,5S,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125032914
(2S,3S,4R,5R,6R)-2-[(2R,3S,4R,5S,6S)-6-[(2S,3R,4S,5S,6S)-6-[(E,2R,3S)-2-amino-3-hydroxyoctadec-4-enoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125032913
[2-[(E)-2-amino-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 6369952
2-amino-1-methoxyoctadec-4-en-3-ol
CID 54490244
(2R,3R,4S,5S,6R)-2-[(2S,3R,4E,8E)-2-amino-3-hydroxy-9-methylicosa-4,8-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72696799
(E)-2-aminoheptadec-4-ene-1,3-diol
CID 14767873
(E,2S,3R)-2-amino-1-fluorooctadec-4-en-3-ol
CID 87803016
[(E)-2-amino-3-hydroxyoctadec-4-enyl] 2-hydroxyacetate
CID 22406525
(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-amino-16,16,17,17,18,18,18-heptadeuterio-3-hydroxyoctadec-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172638596
N-[(2S)-1-amino-1-oxo-3-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypropan-2-yl]dodecanamide
CID 132550715
[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol?
The IUPAC name of 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol (CID 126503400) is 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol.
What is the SMILES notation for 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol?
The canonical SMILES for 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COC1OCC(O)C(O)C1O.
What is the InChIKey of 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol?
The InChIKey is ZFUFOJUCNITFRT-HGEYMXGPSA-N. The full InChI is InChI=1S/C23H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(25)18(24)16-29-23-22(28)21(27)20(26)17-30-23/h14-15,18-23,25-28H,2-13,16-17,24H2,1H3/b15-14+/t18-,19+,20?,21?,22?,23?/m0/s1.
What are the key properties of 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol?
2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol has a molecular weight of 431.61 g/mol, XLogP of 2.39, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enoxy]oxane-3,4,5-triol is sourced from PubChem (CID 126503400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).