SCS-C004315
methyl-terminated / hydroxy-terminated oligo(diethylene glycol phthalate)
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
Curvularia lunata
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Curvularia
Species
Curvularia lunata
Weizhou Island
DOI:
10.1007/s10126-016-9703-y
· Marine Biotechnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
1213.2 Da
Threshold ≤ 500
ALogP
4.76
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
26
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C61H64O26
Molecular Weight:
1213.1570 Da
SMILES:
COC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCOC(=O)c1ccccc1C(=O)OCCOCCO
InChIKey:
HPBBGKCLXRYGCN-UHFFFAOYSA-N
InChI:
InChI=1S/C61H64O26/c1-73-52(63)42-12-2-3-13-43(42)53(64)80-34-25-75-26-35-82-56(67)46-16-6-7-17-47(46)57(68)84-38-29-77-30-39-86-60(71)50-20-10-11-21-51(50)61(72)87-41-32-78-31-40-85-59(70)49-19-9-8-18-48(49)58(69)83-37-28-76-27-36-81-55(66)45-15-5-4-14-44(45)54(65)79-33-24-74-23-22-62/h2-21,62H,22-41H2,1H3
Calculated Properties
ALogP:
4.761 lipophilicity
TPSA:
329.38 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
26
Rotatable Bonds:
39
Ring Count:
5
(5 aromatic)
Chiral Centers:
0
Fsp³:
0.3443 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004315
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.