SCS-C002310

N-(2,3-dihydroxyhexacosyl)-1,3-dihydroxy-2-aminooctadecane

Pathway: Fatty acids Superclass: Sphingolipids Class: Ceramides

Chemical Structure

Structure of N-(2,3-dihydroxyhexacosyl)-1,3-dihydroxy-2-aminooctadecane

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Fungus 2526,1850 (mangrove endophytic fungus)

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus NA Species NA

Hong Kong

Chinese Journal of Organic Chemistry, 2003.

Drug-likeness (Lipinski Ro5)

Molecular Weight

0.0 Da

Threshold ≤ 500

ALogP

11.63

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Insufficient data for complete Ro5 evaluation

Chemical Properties

Molecular Formula:

C44H89NO5

Molecular Weight:

N/A

SMILES:

CCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC

InChIKey:

                        PSBBDTGEKYOVFD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C44H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(48)43(49)44(50)45-40(39-46)41(47)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h40-43,46-49H,3-39H2,1-2H3,(H,45,50)

Calculated Properties

ALogP:

11.630 lipophilicity

TPSA:

110.02 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9773 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002310

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Sphingolipids

NPClassifier Class:

Ceramides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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