6-(5-dodecyloxycarbonyl-pentyloxycarbonyloxy)-hexanoic acid dodecyl ester

ID: ALA205749

PubChem CID: 44410248

Max Phase: Preclinical

Molecular Formula: C37H70O7

Molecular Weight: 626.96

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C37H70O7/c1-3-5-7-9-11-13-15-17-19-25-31-41-35(38)29-23-21-27-33-43-37(40)44-34-28-22-24-30-36(39)42-32-26-20-18-16-14-12-10-8-6-4-2/h3-34H2,1-2H3

Standard InChI Key:  YWWJWPZXTCCGJB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA205749

   Dodecyl 6-(6-dodecoxy-6-oxohexoxy)carbonyloxyhexanoate

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: 626.96

Molecular Weight (Monoisotopic): 626.5122

AlogP: 11.19

#Rotatable Bonds: 34

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: 12.38

CX LogD: 12.38

Aromatic Rings: ┄

Heavy Atoms: 44

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