dodecyl 7-((6-(dodecyloxy)-6-oxohexyloxy)carbonyloxy)heptanoate

ID: ALA380642

PubChem CID: 44410260

Max Phase: Preclinical

Molecular Formula: C38H72O7

Molecular Weight: 640.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOC(=O)CCCCCCOC(=O)OCCCCCC(=O)OCCCCCCCCCCCC

Standard InChI:  InChI=1S/C38H72O7/c1-3-5-7-9-11-13-15-17-20-26-32-42-36(39)30-24-19-22-28-34-44-38(41)45-35-29-23-25-31-37(40)43-33-27-21-18-16-14-12-10-8-6-4-2/h3-35H2,1-2H3

Standard InChI Key:  VBDKFSNYOOXTAN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA380642

   Dodecyl 7-(6-dodecoxy-6-oxohexoxy)carbonyloxyheptanoate

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: 640.99

Molecular Weight (Monoisotopic): 640.5278

AlogP: 11.58

#Rotatable Bonds: 35

Polar Surface Area: 88.13

Molecular Species: ┄

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 12.82

CX LogD: 12.82

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.04

Np Likeness Score: 0.09

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