7-methyl-8-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylene)hexadecan-7-ol

ID: ALA2326213

PubChem CID: 54756333

Max Phase: Preclinical

Molecular Formula: C24H47BO3

Molecular Weight: 394.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC/C(=C\B1OC(C)(C)C(C)(C)O1)C(C)(O)CCCCCC

Standard InChI:  InChI=1S/C24H47BO3/c1-8-10-12-14-15-16-18-21(24(7,26)19-17-13-11-9-2)20-25-27-22(3,4)23(5,6)28-25/h20,26H,8-19H2,1-7H3/b21-20+

Standard InChI Key:  UEVLGJCCNYNBIU-QZQOTICOSA-N

Molfile:  

     RDKit          2D

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   12.2744  -28.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486  -28.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572  -27.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486  -26.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486  -29.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2562  -29.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4622  -30.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667  -30.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593  -28.1297    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   13.5717  -28.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8301  -27.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1706  -26.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5070  -27.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5745  -26.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573  -26.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040  -26.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040  -27.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572  -25.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486  -25.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572  -24.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0486  -23.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572  -23.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2747  -30.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913  -30.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5084  -30.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9250  -31.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7422  -31.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  1  0
  3  4  1  0
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  1  6  1  0
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  6  9  1  0
  2 10  1  0
 11 12  1  0
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 12 13  1  0
 13 14  1  0
 14 10  1  0
 13 15  1  0
 13 16  1  0
 12 17  1  0
 12 18  1  0
  5 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 24  8  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2326213

   (8E)-7-methyl-8-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]hexadecan-7-ol

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: 394.45

Molecular Weight (Monoisotopic): 394.3618

AlogP: ┄

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References

1. Botvinik Livshits A, Al Quntar AA, Yekhtin Z, Srebnik M, Dagan A..  (2013)  Novel 3-hydroxy vinylboronates influence sphingolipid metabolism, cause apoptosis in Jurkat cells and prevent tumor development in nude mice.,  23  (2): [PMID:23232057] [10.1016/j.bmcl.2012.11.028]

Source

Source(1):

• Scientific Literature