6,25-Diaza-10,13,16,19,22-pentaoxa-7,26-dioxononatetrakontanyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-2-nonylopyranosylonic Acid

ID: ALA1916371

PubChem CID: 54756905

Max Phase: Preclinical

Molecular Formula: C53H101N3O16

Molecular Weight: 1036.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCC(=O)NCCCCCO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1

Standard InChI:  InChI=1S/C53H101N3O16/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27-47(61)55-30-33-67-35-37-69-39-41-70-40-38-68-36-34-66-32-28-48(62)54-29-25-23-26-31-71-53(52(64)65)42-45(59)49(56-44(2)58)51(72-53)50(63)46(60)43-57/h45-46,49-51,57,59-60,63H,3-43H2,1-2H3,(H,54,62)(H,55,61)(H,56,58)(H,64,65)/t45-,46+,49+,50+,51+,53+/m0/s1

Standard InChI Key:  OBTIELPHJFMGKA-FOYPEIAOSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1916371

   (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[5-[3-[2-[2-[2-[2-[2-(tetracosanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

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: 1036.40

Molecular Weight (Monoisotopic): 1035.7182

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. Aplander K, Marttila M, Manner S, Arnberg N, Sterner O, Ellervik U..  (2011)  Molecular wipes: application to epidemic keratoconjuctivitis.,  54  (19): [PMID:21838327] [10.1021/jm200545m]

Source

Source(1):

• Scientific Literature