SCS-C003622

N-(1,3,5-trihydroxynonan-2-yl)butanamide

Chemical Structure

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Source Information

Spongia sp. (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Spongiidae Genus Spongia Species NA

Sanya

DOI: 10.1246/cl.2010.366 · Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

261.4 Da

Threshold ≤ 500

ALogP

0.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H27NO4

Molecular Weight:

261.3620 Da

SMILES:

CCCCC(O)CC(O)C(CO)NC(=O)CCC

InChIKey:

                        CYPISFKURNSANT-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H27NO4/c1-3-5-7-10(16)8-12(17)11(9-15)14-13(18)6-4-2/h10-12,15-17H,3-9H2,1-2H3,(H,14,18)

Calculated Properties

ALogP:

0.566 lipophilicity

TPSA:

89.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.9231 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003622

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD20034

Biological Activity Data

No bioactivity data available for this compound.

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