Oleanene palmitate

ID: ALA2269541

PubChem CID: 76330483

Max Phase: Preclinical

Molecular Formula: C46H76O4

Molecular Weight: 693.11

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OC1=CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C46H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,26,35-37H,9-22,24-25,27-33H2,1-8H3,(H,48,49)/t35-,36-,37+,43-,44+,45+,46-/m0/s1

Standard InChI Key:  FODSSCLPRCGCCO-JWALCOLQSA-N

Molfile:  

     RDKit          2D

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  2  1  1  0
  3  1  1  0
  4  7  1  0
  5 15  1  0
  6  2  1  0
  7  3  1  0
  8 17  1  1
  9  8  1  0
 10  2  2  0
  5 11  1  1
 12  1  1  0
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  7 14  1  1
 15 12  1  0
 16  4  1  0
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 18  5  1  0
  6 19  1  6
 20  9  1  0
 21 19  1  0
 22 11  2  0
 23 16  1  0
 24 18  1  0
  1 25  1  6
 26 11  1  0
  3 27  1  1
  4 28  1  1
 29  9  1  0
 30  9  1  0
 20 31  1  0
 32 21  1  0
 33 21  1  0
  5  6  1  0
 14 10  1  0
  8  4  1  0
 21 24  1  0
 20 23  2  0
 31 34  1  0
 34 35  1  0
 34 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2269541

   OLEANENE PALMITATE

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: 693.11

Molecular Weight (Monoisotopic): 692.5744

AlogP: 13.39

#Rotatable Bonds: 16

Polar Surface Area: 63.60

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.77

CX Basic pKa: ┄

CX LogP: 13.18

CX LogD: 10.61

Aromatic Rings: ┄

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 2.19

References

1. Fatope MO, Adoum OA, Takeda Y..  (2000)  C(18) acetylenic fatty acids of Ximenia americana with potential pesticidal activity.,  48  (5): [PMID:10820107] [10.1021/jf990550k]

Source

Source(1):

• Scientific Literature