(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol

C42H83NO2 — CID 166451830

IUPAC(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCN[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C42H83NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43-41(40-44)42(45)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,36,38,41-45H,3-16,19-35,37,39-40H2,1-2H3/b18-17-,38-36+/t41-,42+/m0/s1
InChIKeyGNOZVFJQNVRZJY-RKSZCXCNSA-N
MW634.13 g/mol
LogP12.93
Rot. Bonds38

About (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol

(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol (PubChem CID 166451830) has the molecular formula C42H83NO2 and a molecular weight of 634.13 g/mol. Its IUPAC name is (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol
PubChem CID166451830
Molecular FormulaC42H83NO2
Molecular Weight634.13 g/mol
Exact Mass633.64
IUPAC Name(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCCN[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC
InChIInChI=1S/C42H83NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43-41(40-44)42(45)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,36,38,41-45H,3-16,19-35,37,39-40H2,1-2H3/b18-17-,38-36+/t41-,42+/m0/s1
InChIKeyGNOZVFJQNVRZJY-RKSZCXCNSA-N
XLogP12.93
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.13
LogP ≤ 512.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol with MolForge

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Related Compounds

Sphingosine
CID 5280335
C16-Ceramide
CID 5283564
C2-Ceramide
CID 5497136
N-Hexanoylsphingosine
CID 5702613
Dimethylsphingosine
CID 5282309
Cer(d18:1/24:1(15Z))
CID 5283568
C24-Ceramide
CID 5283571
C18-Ceramide
CID 5283565
Cer(d18:1/20:0)
CID 5283566
Cer(d18:1/22:0)
CID 5283567
C26 Cer
CID 5283570
(E)-2-aminooctadec-4-ene-1,3-diol
CID 5353955

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol?
The IUPAC name of (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol (CID 166451830) is (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol is CCCCCCCC/C=C\CCCCCCCCCCCCCCN[C@@H](CO)[C@H](O)/C=C/CCCCCCCCCCCCC.
What is the InChIKey of (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol?
The InChIKey is GNOZVFJQNVRZJY-RKSZCXCNSA-N. The full InChI is InChI=1S/C42H83NO2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43-41(40-44)42(45)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h17-18,36,38,41-45H,3-16,19-35,37,39-40H2,1-2H3/b18-17-,38-36+/t41-,42+/m0/s1.
What are the key properties of (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol?
(E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol has a molecular weight of 634.13 g/mol, XLogP of 12.93, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-2-[[(Z)-tetracos-15-enyl]amino]octadec-4-ene-1,3-diol is sourced from PubChem (CID 166451830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).