D-Mannitol-1-yl 4,6-di-O-hexanoyl-2-O-octanoyl-beta-D-mannopyranoside

ID: ALA4749572

PubChem CID: 162651578

Max Phase: Preclinical

Molecular Formula: C32H58O14

Molecular Weight: 666.80

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=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]1O

Standard InChI:  InChI=1S/C32H58O14/c1-4-7-10-11-14-17-26(38)46-31-29(41)30(45-25(37)16-13-9-6-3)23(20-42-24(36)15-12-8-5-2)44-32(31)43-19-22(35)28(40)27(39)21(34)18-33/h21-23,27-35,39-41H,4-20H2,1-3H3/t21-,22-,23-,27-,28-,29+,30-,31+,32-/m1/s1

Standard InChI Key:  LPEWYLBUKHBSFF-LBIIRVKPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4749572

   ---

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: 666.80

Molecular Weight (Monoisotopic): 666.3827

AlogP: 1.41

#Rotatable Bonds: 25

Polar Surface Area: 218.74

Molecular Species: NEUTRAL

HBA: 14

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.42

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.05

Np Likeness Score: 1.27

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