SCS-C002317
N-palmitoyldihydrosphingosine
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Ceramides
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Marine fungus 1924
(NA)
Original source name: Marine fungus No.1924
Hong Kong
Acta Scientiarum Naturalium Universitatis Sunyatseni, 2005, 44(4), 66-69.
Drug-likeness (Lipinski Ro5)
Molecular Weight
539.9 Da
Threshold ≤ 500
ALogP
9.79
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C34H69NO3
Molecular Weight:
539.9000 Da
SMILES:
CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIKey:
GCGTXOVNNFGTPQ-JHOUSYSJSA-N
InChI:
InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1
Calculated Properties
ALogP:
9.787 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
31
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.9706 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002317
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Ceramides
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.