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  3. N-[(4S,5R,7S,9S)-9-ethyl-7-hydroxy-8,8-dimethyl-2-oxo-1,10-dioxaspiro[4.5]decan-4-yl]acetamide

SCS-C000560

N-[(4S,5R,7S,9S)-9-ethyl-7-hydroxy-8,8-dimethyl-2-oxo-1,10-dioxaspiro[4.5]decan-4-yl]acetamide

Pathway: Polyketides
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Chemical Structure

Structure of N-[(4S,5R,7S,9S)-9-ethyl-7-hydroxy-8,8-dimethyl-2-oxo-1,10-dioxaspiro[4.5]decan-4-yl]acetamide
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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

Pseudallescheria boydii (NA)
Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Microascales Family Microascaceae Genus Pseudallescheria Species Pseudallescheria boydii
South China Sea
DOI: 10.1021/acs.jnatprod.8b01053  · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight
285.3 Da
Threshold ≤ 500
ALogP
0.72
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:
C14H23NO5
Molecular Weight:
285.3400 Da
SMILES:
CC[C@@H]1O[C@]2(C[C@H](O)C1(C)C)OC(=O)C[C@@H]2NC(C)=O
InChIKey:
TYYWRTAIJZHNKL-AYGWYOGXSA-N
InChI:
InChI=1S/C14H23NO5/c1-5-11-13(3,4)10(17)7-14(19-11)9(15-8(2)16)6-12(18)20-14/h9-11,17H,5-7H2,1-4H3,(H,15,16)/t9-,10-,11-,14+/m0/s1
Calculated Properties
ALogP:
0.720 lipophilicity
TPSA:
84.86 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2 (0 aromatic)
Chiral Centers:
4
Fsp³:
0.8571 fraction sp³ carbon

Database Information

Compound ID:
SCS-C000560
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
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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Structure enlarged