dodecyl 6-(decyloxycarbonyl)hexanoate

ID: ALA202630

PubChem CID: 44410235

Max Phase: Preclinical

Molecular Formula: C29H57NO4

Molecular Weight: 483.78

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dodecyl 6-(Decyloxycarbonyl)Hexanoate | CHEMBL202630|dodecyl 6-(decyloxycarbonyl)hexanoate

Canonical SMILES:  CCCCCCCCCCCCOC(=O)CCCCCNC(=O)OCCCCCCCCCC

Standard InChI:  InChI=1S/C29H57NO4/c1-3-5-7-9-11-13-14-16-17-22-26-33-28(31)24-20-19-21-25-30-29(32)34-27-23-18-15-12-10-8-6-4-2/h3-27H2,1-2H3,(H,30,32)

Standard InChI Key:  WIZBGYWHECPRGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -1.0313  -23.4277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354  -24.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7536  -24.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3218  -24.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3132  -23.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3966  -23.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106  -23.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8246  -23.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5386  -23.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2525  -23.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484  -24.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698  -23.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6805  -23.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945  -23.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084  -23.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8224  -23.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364  -23.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2504  -23.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643  -23.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6783  -23.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3923  -23.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1063  -23.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8202  -23.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5342  -23.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257  -25.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883  -25.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883  -26.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023  -27.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163  -26.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302  -27.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442  -26.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607  -27.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722  -26.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6634  -25.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0
 17 18  1  0
  1  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  2  3  2  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 10 12  1  0
 23 24  1  0
  1  2  1  0
  4 25  1  0
 12 13  1  0
 25 26  1  0
  6  7  1  0
 26 27  1  0
 13 14  1  0
 27 28  1  0
  2  4  1  0
 28 29  1  0
 14 15  1  0
 29 30  1  0
  7  8  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  0
 32 33  1  0
 16 17  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA202630

   Dodecyl 6-(decyloxycarbonyl)hexanoate

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: 483.78

Molecular Weight (Monoisotopic): 483.4288

AlogP: 8.88

#Rotatable Bonds: 26

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.72

CX LogD: 9.72

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.10

Np Likeness Score: -0.07

References

1. Klimentová J, Hrabálek A, Vávrová K, Holas T, Kroutil A..  (2006)  Synthesis and transdermal penetration-enhancing activity of carbonic and carbamic acid esters--comparison with transkarbam 12.,  16  (7): [PMID:16446088] [10.1016/j.bmcl.2005.12.086]

Source

Source(1):

• Scientific Literature