1-palmitoyl-2-oleoylphosphatidyl choline

ID: ALA285376

Cas Number: 26662-91-9

PubChem CID: 6436017

Max Phase: Preclinical

Molecular Formula: C42H82NO8P

Molecular Weight: 760.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C

Standard InChI:  InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-

Standard InChI Key:  WTJKGGKOPKCXLL-MRCUWXFGSA-N

Molfile:  

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M  CHG  2   2  -1   7   1
M  END

Alternative Forms

1. Parent:

   

   ALA285376

   1-Palmitoyl-2-oleoylphosphatidylcholine

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: 760.09

Molecular Weight (Monoisotopic): 759.5778

AlogP: 11.17

#Rotatable Bonds: 39

Polar Surface Area: 111.19

Molecular Species: ACID

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.86

CX Basic pKa: ┄

CX LogP: 8.64

CX LogD: 10.66

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.02

Np Likeness Score: 0.64

References

1. Konkar S, Gupta S, Sampson NS..  (2004)  Fertilin beta peptidic liposomes inhibit fertilization by steric blockage.,  14  (6): [PMID:15006366] [10.1016/j.bmcl.2003.09.097]

Source

Source(1):

• Scientific Literature