SCS-C005213
1252807-00-3
Pathway: Fatty acids
Superclass: Sphingolipids
Class: Neutral glycosphingolipids
Glycoside
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
Bugula neritina
(marine bryozoan)
Kingdom
Metazoa
Phylum
Bryozoa
Class
Gymnolaemata
Order
Cheilostomatida
Family
Bugulidae
Genus
Bugula
Species
Bugula neritina
Daya Bay
DOI:
10.1080/10286020903207050
· Journal of Asian Natural Products Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
714.1 Da
Threshold ≤ 500
ALogP
7.78
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
3 violations (MW, ALogP, HBD) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C41H79NO8
Molecular Weight:
714.0820 Da
SMILES:
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCC
InChIKey:
VQADGGHNXABKOV-VIBFQTAGSA-N
InChI:
InChI=1S/C41H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37(45)42-34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)35(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,34-36,38-41,43-44,46-48H,3-27,29,31-33H2,1-2H3,(H,42,45)/b30-28+/t34-,35+,36+,38+,39-,40+,41+/m0/s1
Calculated Properties
ALogP:
7.777 lipophilicity
TPSA:
148.71 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
8
Rotatable Bonds:
34
Ring Count:
1
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.9268 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005213
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Sphingolipids
NPClassifier Class:
Neutral glycosphingolipids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.