[(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.0^{1,3}.0^{5,7}]hexadecan-5-yl]methyl dodecanoate

ID: ALA524344

Chembl Id: CHEMBL524344

PubChem CID: 44583720

Max Phase: Preclinical

Molecular Formula: C32H54O5

Molecular Weight: 518.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2O[C@]2(COC(=O)CCCCCCCCCCC)C[C@H]2O[C@@]23[C@H](C(C)(C)O)CC[C@@]3(C)CC1

Standard InChI:  InChI=1S/C32H54O5/c1-6-7-8-9-10-11-12-13-14-15-28(33)35-23-31-22-27-32(37-27)25(29(3,4)34)19-21-30(32,5)20-18-24(2)16-17-26(31)36-31/h25-27,34H,2,6-23H2,1,3-5H3/t25-,26-,27+,30+,31-,32-/m0/s1

Standard InChI Key:  NAPUKTCACJEKGG-XXVXUSBESA-N

Alternative Forms

1. Parent:

   

   ALA524344

   [(1R,3R,5S,7S,13S,16S)-16-(2-hydroxypropan-2-yl)-13-methyl-10-methylidene-2,6-dioxatetracyclo[11.3.0.01,3.05,7]hexadecan-5-yl]methyl dodecanoate

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: 518.78

Molecular Weight (Monoisotopic): 518.3971

AlogP: 7.43

#Rotatable Bonds: 13

Polar Surface Area: 71.59

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.28

CX LogD: 7.28

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.12

Np Likeness Score: 2.45

References

1. Yabe T, Yamada H, Shimomura M, Miyaoka H, Yamada Y..  (2000)  Induction of choline acetyltransferase activity in cholinergic neurons by stolonidiol: structure-activity relationship.,  63  (4): [PMID:10785408] [10.1021/np990263a]

Source

Source(1):

• Scientific Literature