methyl (R)-1-((2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)-3-(hexadecyloxy)propan-2-ylcarbamate

ID: ALA4214941

PubChem CID: 145973440

Max Phase: Preclinical

Molecular Formula: C27H54N2O8

Molecular Weight: 534.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N)NC(=O)OC

Standard InChI:  InChI=1S/C27H54N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-19-21(29-27(33)34-2)20-36-26-23(28)25(32)24(31)22(18-30)37-26/h21-26,30-32H,3-20,28H2,1-2H3,(H,29,33)/t21-,22-,23-,24-,25-,26-/m1/s1

Standard InChI Key:  TZUUYLGLWRQHEH-KNWPELBISA-N

Molfile:  

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 34 36  2  0
 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4214941

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 534.74

Molecular Weight (Monoisotopic): 534.3880

AlogP: 2.99

#Rotatable Bonds: 22

Polar Surface Area: 152.73

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.85

CX Basic pKa: 8.13

CX LogP: 3.92

CX LogD: 3.12

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: 0.55

References

1.  (2016)  7  (11): [10.1039/C6MD00328A]

Source

Source(1):

• Scientific Literature