D-Mannitol-1-yl 3,4,6-tri-O-hexanoyl-beta-D-mannopyranoside

ID: ALA4788283

PubChem CID: 162668744

Max Phase: Preclinical

Molecular Formula: C30H54O14

Molecular Weight: 638.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H54O14/c1-4-7-10-13-22(34)40-18-21-28(43-23(35)14-11-8-5-2)29(44-24(36)15-12-9-6-3)27(39)30(42-21)41-17-20(33)26(38)25(37)19(32)16-31/h19-21,25-33,37-39H,4-18H2,1-3H3/t19-,20-,21-,25-,26-,27+,28-,29-,30-/m1/s1

Standard InChI Key:  PUWMNYBXIHLJKT-BSUGNMDOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4788283

   ---

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: 638.75

Molecular Weight (Monoisotopic): 638.3514

AlogP: 0.63

#Rotatable Bonds: 23

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: 12.14

CX Basic pKa: ┄

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.05

Np Likeness Score: 1.29

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