Stearoylvelutinal

ID: ALA474061

PubChem CID: 44575147

Max Phase: Preclinical

Molecular Formula: C34H58O3

Molecular Weight: 514.84

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Stearoylvelutinal | CHEMBL474061

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)C[C@H]1OC[C@]23O[C@H]2[C@@H]2CC(C)(C)C[C@@H]2[C@@]2(C)C[C@@]132

Standard InChI:  InChI=1S/C34H58O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(35)21-29-33-24-32(33,4)28-23-31(2,3)22-27(28)30-34(33,37-30)25-36-29/h27-30H,5-25H2,1-4H3/t27-,28+,29-,30+,32-,33+,34+/m1/s1

Standard InChI Key:  RHLGIEQELWIVNV-SKRKWXLHSA-N

Molfile:  

     RDKit          2D

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  7  8  1  0
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 37 34  1  0
 34 35  1  0
 35 36  1  0
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  1 19  2  0
  1  2  1  0
 38 39  1  0
 37 39  1  1
  1 20  1  0
 38 40  1  1
M  END

Alternative Forms

1. Parent:

   

   ALA474061

   STEAROYLVELUTINAL

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: 514.84

Molecular Weight (Monoisotopic): 514.4386

AlogP: 9.21

#Rotatable Bonds: 18

Polar Surface Area: 38.83

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.60

CX LogD: 9.60

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: 1.89

References

1. Sterner O, Bergman R, Kihlberg J, Wickberg B.  (1985)  The Sesquiterpenes of Lactarius vellereus and Their Role in a Proposed Chemical Defense System,  48  (2): [10.1021/np50038a013]

Source

Source(1):

• Scientific Literature