6-O-(p O-n-Octyl-phen-1-yl)-1,2:3,4-di-O-isopropylidene-alpha-D-galactopyranose

ID: ALA2333722

Chembl Id: CHEMBL2333722

PubChem CID: 71719436

Max Phase: Preclinical

Molecular Formula: C24H36O7

Molecular Weight: 436.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1

Standard InChI:  InChI=1S/C24H36O7/c1-4-5-6-7-8-9-14-25-17-10-12-18(13-11-17)26-15-19-20-21(28-16-27-20)22-23(29-19)31-24(2,3)30-22/h10-13,19-23H,4-9,14-16H2,1-3H3/t19-,20+,21+,22-,23-/m1/s1

Standard InChI Key:  BDXYYUODOUONNO-BMXMUORJSA-N

Alternative Forms

1. Parent:

   

   ALA2333722

   (1S,2R,6R,8R,9S)-4,4-dimethyl-8-[(4-octoxyphenoxy)methyl]-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: 436.55

Molecular Weight (Monoisotopic): 436.2461

AlogP: 4.42

#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: 5.27

CX LogD: 5.27

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: 0.64

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