sn-glycerol-1-eicosa-9,12-dienoate-2-palmitoleate-3-linoleate

ID: ALA2288886

PubChem CID: 76313033

Max Phase: Preclinical

Molecular Formula: C56H102O9

Molecular Weight: 919.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCC/C=C\C/C=C\CCCCCOCC(COCCCCCCCCCCCCCCCCCCC(=O)O)OCCCCCC/C=C\CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C56H102O9/c57-54(58)45-39-33-27-21-15-9-4-1-2-6-12-18-24-30-36-42-48-63-51-53(65-50-44-38-32-26-20-14-8-11-17-23-29-35-41-47-56(61)62)52-64-49-43-37-31-25-19-13-7-3-5-10-16-22-28-34-40-46-55(59)60/h3,5,8,13-14,19,53H,1-2,4,6-7,9-12,15-18,20-52H2,(H,57,58)(H,59,60)(H,61,62)/b5-3-,14-8-,19-13-

Standard InChI Key:  WCHVHIDODQSZQQ-VEWCSRGFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2288886

   SN-GLYCEROL-1-EICOSA-9,12-DIENOATE-2-PALMITOLEATE-3-LINOLEATE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 919.42

Molecular Weight (Monoisotopic): 918.7524

AlogP: 16.32

#Rotatable Bonds: 55

Polar Surface Area: 139.59

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.50

CX Basic pKa: ┄

CX LogP: 17.24

CX LogD: 10.06

Aromatic Rings: ┄

Heavy Atoms: 65

QED Weighted: 0.04

Np Likeness Score: 0.37

References

1. Chitwood DJ..  (2002)  Phytochemical based strategies for nematode control.,  40  [PMID:12147760] [10.1146/annurev.phyto.40.032602.130045]

Source

Source(1):

• Scientific Literature