Rac-9,10-dihydroxyoctadecanoic acid

ID: ALA4747409

Cas Number: 120-87-6

PubChem CID: 89377

Product Number: D345722, Order Now?

Max Phase: Preclinical

Molecular Formula: C18H36O4

Molecular Weight: 316.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCC(O)C(O)CCCCCCCC(=O)O

Standard InChI:  InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)

Standard InChI Key:  VACHUYIREGFMSP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 21  0  0  0  0  0  0  0  0999 V2000
    9.5834  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2953  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0071  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7189  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4308  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1426  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5621  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2740  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9858  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6977  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4095  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1213  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8332  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5409  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2527  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9645  -28.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2740  -29.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9858  -27.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6764  -28.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3882  -28.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6764  -27.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  9 18  1  0
 10 19  1  0
 17 20  1  0
 20 21  1  0
 20 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4747409

   9,10-Dihydroxystearic acid

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.48

Molecular Weight (Monoisotopic): 316.2614

AlogP: 4.27

#Rotatable Bonds: 16

Polar Surface Area: 77.76

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.62

CX Basic pKa: ┄

CX LogP: 4.68

CX LogD: 1.97

Aromatic Rings: ┄

Heavy Atoms: 22

QED Weighted: 0.37

Np Likeness Score: 0.81

References

1. Daskalova SM,Eisenhauer BM,Gao M,Feng X,Ji X,Cheng Q,Fahmi N,Khdour OM,Chen S,Hecht SM.  (2020)  An assay for DNA polymerase β lyase inhibitors that engage the catalytic nucleophile for binding.,  28  (17.0): [PMID:32773093] [10.1016/j.bmc.2020.115642]

Source

Source(1):

• Scientific Literature