[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate

C25H47NO6 — CID 162969060

IUPAC[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate
SMILESCCCCCCCCCC[C@@H](O)C(=O)N[C@H](COC(C)=O)[C@@H](O)/C=C/[C@H](O)CCCCC
InChIInChI=1S/C25H47NO6/c1-4-6-8-9-10-11-12-14-16-24(30)25(31)26-22(19-32-20(3)27)23(29)18-17-21(28)15-13-7-5-2/h17-18,21-24,28-30H,4-16,19H2,1-3H3,(H,26,31)/b18-17+/t21-,22-,23+,24-/m1/s1
InChIKeyXRODLBXBYOICFZ-NUAHHSSHSA-N
MW457.65 g/mol
LogP3.78
Rot. Bonds20

About [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate

[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate (PubChem CID 162969060) has the molecular formula C25H47NO6 and a molecular weight of 457.65 g/mol. Its IUPAC name is [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate.

Molecular Properties

Compound Name[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate
PubChem CID162969060
Molecular FormulaC25H47NO6
Molecular Weight457.65 g/mol
Exact Mass457.34
IUPAC Name[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate
SMILESCCCCCCCCCC[C@@H](O)C(=O)N[C@H](COC(C)=O)[C@@H](O)/C=C/[C@H](O)CCCCC
InChIInChI=1S/C25H47NO6/c1-4-6-8-9-10-11-12-14-16-24(30)25(31)26-22(19-32-20(3)27)23(29)18-17-21(28)15-13-7-5-2/h17-18,21-24,28-30H,4-16,19H2,1-3H3,(H,26,31)/b18-17+/t21-,22-,23+,24-/m1/s1
InChIKeyXRODLBXBYOICFZ-NUAHHSSHSA-N
XLogP3.78
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.65
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate with MolForge

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Related Compounds

C16-Ceramide
CID 5283564
N-Hexanoylsphingosine
CID 5702613
Cer(d18:1/24:1(15Z))
CID 5283568
C24-Ceramide
CID 5283571
C8-Ceramide
CID 5702614
C18-Ceramide
CID 5283565
Cer(d18:1/20:0)
CID 5283566
Cer(d18:1/22:0)
CID 5283567
C26 Cer
CID 5283570
N-Lauroyl-D-erythro-sphingosine
CID 5283562
N-(oleoyl)-ceramide
CID 5283563
Cer(d18:1/25:0)
CID 9547202

Frequently Asked Questions

What is the IUPAC name of [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate?
The IUPAC name of [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate (CID 162969060) is [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate.
What is the SMILES notation for [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate?
The canonical SMILES for [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate is CCCCCCCCCC[C@@H](O)C(=O)N[C@H](COC(C)=O)[C@@H](O)/C=C/[C@H](O)CCCCC.
What is the InChIKey of [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate?
The InChIKey is XRODLBXBYOICFZ-NUAHHSSHSA-N. The full InChI is InChI=1S/C25H47NO6/c1-4-6-8-9-10-11-12-14-16-24(30)25(31)26-22(19-32-20(3)27)23(29)18-17-21(28)15-13-7-5-2/h17-18,21-24,28-30H,4-16,19H2,1-3H3,(H,26,31)/b18-17+/t21-,22-,23+,24-/m1/s1.
What are the key properties of [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate?
[(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate has a molecular weight of 457.65 g/mol, XLogP of 3.78, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R,3S,6R)-3,6-dihydroxy-2-[[(2R)-2-hydroxydodecanoyl]amino]undec-4-enyl] acetate is sourced from PubChem (CID 162969060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).