SID17388790

ID: ALA1602699

Cas Number: 3524-68-3

PubChem CID: 19042

Product Number: P301753, Order Now?

Max Phase: Preclinical

Molecular Formula: C14H18O7

Molecular Weight: 298.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C

Standard InChI:  InChI=1S/C14H18O7/c1-4-11(16)19-8-14(7-15,9-20-12(17)5-2)10-21-13(18)6-3/h4-6,15H,1-3,7-10H2

Standard InChI Key:  HVVWZTWDBSEWIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 20  0  0  0  0  0  0  0  0999 V2000
    1.8477   -0.8458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477   -3.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -3.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -3.9761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176   -2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342   -2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8009   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779    0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -4.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -5.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8945   -5.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0
  1 13  1  0
  2 10  1  0
  2 14  1  0
  3 11  1  0
  3 15  1  0
  4 12  1  0
  5 13  2  0
  6 14  2  0
  7 15  2  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  8 12  1  0
 13 16  1  0
 14 17  1  0
 15 18  1  0
 16 19  2  0
 17 20  2  0
 18 21  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1602699

   Pentaerythritol triacrylate

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: 298.29

Molecular Weight (Monoisotopic): 298.1053

AlogP: 0.15

#Rotatable Bonds: 10

Polar Surface Area: 99.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.55

CX LogD: 1.55

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.35

Np Likeness Score: 0.36

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays