6-O-(4-O-n-Dodecyl-but-1-yl)-1,2:3,4-di-O-isopropylidenealpha-D-galactopyranose

ID: ALA2333723

Chembl Id: CHEMBL2333723

PubChem CID: 71716393

Max Phase: Preclinical

Molecular Formula: C26H48O7

Molecular Weight: 472.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOCCCCOC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OCO[C@H]21

Standard InChI:  InChI=1S/C26H48O7/c1-4-5-6-7-8-9-10-11-12-13-16-27-17-14-15-18-28-19-21-22-23(30-20-29-22)24-25(31-21)33-26(2,3)32-24/h21-25H,4-20H2,1-3H3/t21-,22+,23+,24-,25-/m1/s1

Standard InChI Key:  CYVSCZILRKJWLN-ZLOLNMDISA-N

Alternative Forms

1. Parent:

   

   ALA2333723

   (1S,2R,6R,8R,9S)-8-(4-dodecoxybutoxymethyl)-4,4-dimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

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: 472.66

Molecular Weight (Monoisotopic): 472.3400

AlogP: 5.34

#Rotatable Bonds: 18

Polar Surface Area: 64.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: 0.63

References

1. Chaveriat L, Gosselin I, Machut C, Martin P..  (2013)  Synthesis, surface tension properties and antibacterial activities of amphiphilic D-galactopyranose derivatives.,  62  [PMID:23353739] [10.1016/j.ejmech.2012.12.032]

Source

Source(1):

• Scientific Literature