[(2R,3S,4S,5R,6R)-4,5-di(heptanoyloxy)-6-(heptanoyloxymethyl)-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]tetrahydropyran-3-yl]octanoate

ID: ALA4740992

PubChem CID: 162645309

Max Phase: Preclinical

Molecular Formula: C41H74O15

Molecular Weight: 807.03

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)CCCCCC)[C@@H](OC(=O)CCCCCC)[C@@H]1OC(=O)CCCCCC

Standard InChI:  InChI=1S/C41H74O15/c1-5-9-13-17-21-25-35(48)56-40-39(55-34(47)24-20-16-12-8-4)38(54-33(46)23-19-15-11-7-3)31(28-51-32(45)22-18-14-10-6-2)53-41(40)52-27-30(44)37(50)36(49)29(43)26-42/h29-31,36-44,49-50H,5-28H2,1-4H3/t29-,30-,31-,36-,37-,38-,39+,40+,41-/m1/s1

Standard InChI Key:  RSEBXHOAWMCWIC-IYSMSHCTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740992

   ---

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: 807.03

Molecular Weight (Monoisotopic): 806.5028

AlogP: 4.71

#Rotatable Bonds: 33

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: 6.62

CX LogD: 6.62

Aromatic Rings: ┄

Heavy Atoms: 56

QED Weighted: 0.03

Np Likeness Score: 0.95

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