2-((5aS,6S,8S,9aS,10S)-6-acetoxy-10-hydroxy-5a-methyl-1-oxo-3-(pyridin-3-yl)-1,5a,6,7,8,9,9a,10-octahydropyrano[4,3-b]chromen-8-yl)propane-1,3-diyl diacetate

ID: ALA4581323

PubChem CID: 134188278

Max Phase: Preclinical

Molecular Formula: C27H31NO10

Molecular Weight: 529.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)OCC(COC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1

Standard InChI:  InChI=1S/C27H31NO10/c1-14(29)34-12-19(13-35-15(2)30)18-8-20-25(32)24-22(38-27(20,4)23(9-18)36-16(3)31)10-21(37-26(24)33)17-6-5-7-28-11-17/h5-7,10-11,18-20,23,25,32H,8-9,12-13H2,1-4H3/t18-,20-,23-,25-,27-/m0/s1

Standard InChI Key:  QSIIALBNMATAIA-SDIIZVJKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4581323

   ---

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: 529.54

Molecular Weight (Monoisotopic): 529.1948

AlogP: 2.59

#Rotatable Bonds: 7

Polar Surface Area: 151.46

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.86

CX Basic pKa: 4.21

CX LogP: -0.20

CX LogD: -0.20

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.42

Np Likeness Score: 1.31

References

1.  (2016)  Class of tricyclic analogue, preparation method and use thereof, 

Source

Source(1):

• Patent Bioactivity Data