[(2R,3S,4S,5R,6R)-4,5-di(hexanoyloxy)-6-(hexanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]tetrahydropyran-3-yl]heptanoate

ID: ALA4779812

PubChem CID: 162663462

Max Phase: Preclinical

Molecular Formula: C37H66O15

Molecular Weight: 750.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)O[C@@H]1[C@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)O[C@H](COC(=O)CCCCC)[C@@H](OC(=O)CCCCC)[C@@H]1OC(=O)CCCCC

Standard InChI:  InChI=1S/C37H66O15/c1-5-9-13-17-21-31(44)52-36-35(51-30(43)20-16-12-8-4)34(50-29(42)19-15-11-7-3)27(24-47-28(41)18-14-10-6-2)49-37(36)48-23-26(40)33(46)32(45)25(39)22-38/h25-27,32-40,45-46H,5-24H2,1-4H3/t25-,26-,27-,32-,33-,34-,35+,36+,37-/m1/s1

Standard InChI Key:  AFAROJYDJRFSAW-KAYDIEFNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4779812

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 750.92

Molecular Weight (Monoisotopic): 750.4402

AlogP: 3.15

#Rotatable Bonds: 29

Polar Surface Area: 224.81

Molecular Species: NEUTRAL

HBA: 15

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.59

CX Basic pKa: ┄

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.04

Np Likeness Score: 1.02

References

1. Tsutsui N,Tanabe G,Ikeda N,Okamura S,Ogawa M,Miyazaki K,Kita A,Sugiura R,Muraoka O.  (2016)  Structure-activity relationship studies on acremomannolipin A, the potent calcium signal modulator with a novel glycolipid structure 4: Role of acyl side chains on d-mannose.,  121  [PMID:27243802] [10.1016/j.ejmech.2016.05.034]

Source

Source(1):

• Scientific Literature