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

ID: ALA2333725

Chembl Id: CHEMBL2333725

PubChem CID: 71720668

Max Phase: Preclinical

Molecular Formula: C28H44O7

Molecular Weight: 492.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1

Standard InChI:  InChI=1S/C28H44O7/c1-4-5-6-7-8-9-10-11-12-13-18-29-21-14-16-22(17-15-21)30-19-23-24-25(32-20-31-24)26-27(33-23)35-28(2,3)34-26/h14-17,23-27H,4-13,18-20H2,1-3H3/t23-,24+,25+,26-,27-/m1/s1

Standard InChI Key:  IJTBHMOFBAYQSS-LXSUACKSSA-N

Alternative Forms

1. Parent:

   

   ALA2333725

   (1S,2R,6R,8R,9S)-8-[(4-dodecoxyphenoxy)methyl]-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: 492.65

Molecular Weight (Monoisotopic): 492.3087

AlogP: 5.98

#Rotatable Bonds: 15

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: 7.05

CX LogD: 7.05

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: 0.57

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