(S)-2-(icosanoyloxy)-3-(((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-((((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)propyl (E)-docos-2-enoate

ID: ALA5283434

Max Phase: Preclinical

Molecular Formula: C57H106O15

Molecular Weight: 1031.46

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCC/C=C/C(=O)OC[C@H](CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCC

Standard InChI:  InChI=1S/C57H106O15/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-48(59)67-42-45(70-49(60)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2)43-68-56-55(66)53(64)51(62)47(72-56)44-69-57-54(65)52(63)50(61)46(41-58)71-57/h37,39,45-47,50-58,61-66H,3-36,38,40-44H2,1-2H3/b39-37+/t45-,46-,47-,50+,51+,52+,53+,54-,55-,56-,57+/m1/s1

Standard InChI Key:  FPBOHGQTFPCPBD-WIGFTALISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283434

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1031.46

Molecular Weight (Monoisotopic): 1030.7532

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature