6-O-(4-O-n-Octyl-but-2-yn-1-yl)-1,2:3,4-di-Oisopropylidene-alpha-D-galactopyranose

ID: ALA2333721

Chembl Id: CHEMBL2333721

PubChem CID: 71720030

Max Phase: Preclinical

Molecular Formula: C22H36O7

Molecular Weight: 412.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H36O7/c1-4-5-6-7-8-9-12-23-13-10-11-14-24-15-17-18-19(26-16-25-18)20-21(27-17)29-22(2,3)28-20/h17-21H,4-9,12-16H2,1-3H3/t17-,18+,19+,20-,21-/m1/s1

Standard InChI Key:  ZDUTZYNMYRNIKD-XDWAVFMPSA-N

Alternative Forms

1. Parent:

   

   ALA2333721

   (1S,2R,6R,8R,9S)-4,4-dimethyl-8-(4-octoxybut-2-ynoxymethyl)-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: 412.52

Molecular Weight (Monoisotopic): 412.2461

AlogP: 3.00

#Rotatable Bonds: 11

Polar Surface Area: 64.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 0

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: 0.78

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