[(2R,3R,4S,5S,6R)-3,4,5-tri(heptanoyloxy)-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]tetrahydropyran-2-yl]methyl heptanoate

ID: ALA4758492

PubChem CID: 162656452

Max Phase: Preclinical

Molecular Formula: C40H72O15

Molecular Weight: 793.00

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C40H72O15/c1-5-9-13-17-21-31(44)50-27-30-37(53-32(45)22-18-14-10-6-2)38(54-33(46)23-19-15-11-7-3)39(55-34(47)24-20-16-12-8-4)40(52-30)51-26-29(43)36(49)35(48)28(42)25-41/h28-30,35-43,48-49H,5-27H2,1-4H3/t28-,29-,30-,35-,36-,37-,38+,39+,40-/m1/s1

Standard InChI Key:  HRAXRKOTTJFVBX-JSVRYGGFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758492

   ---

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: 793.00

Molecular Weight (Monoisotopic): 792.4871

AlogP: 4.32

#Rotatable Bonds: 32

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: 6.18

CX LogD: 6.18

Aromatic Rings: ┄

Heavy Atoms: 55

QED Weighted: 0.04

Np Likeness Score: 0.96

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