CHOLESTERYL ACETATE

ID: ALA3138728

Cas Number: 604-35-3

PubChem CID: 2723897

Product Number: C100098, Order Now?

Max Phase: Preclinical

Molecular Formula: C29H48O2

Molecular Weight: 428.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1

Standard InChI:  InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24+,25-,26+,27+,28+,29-/m1/s1

Standard InChI Key:  XUGISPSHIFXEHZ-VEVYEIKRSA-N

Molfile:  

     RDKit          2D

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   -0.9607   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  5  1  0
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 19 16  2  0
  7 20  1  0
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  1 22  1  1
  2 23  1  1
 24 26  1  0
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 12 14  1  0
  6  5  1  0
  3  8  2  0
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  6 32  1  1
  4 33  1  6
  5 34  1  6
  7 35  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA3138728

   Cholesteryl acetate

Molecule Features

Natural Product: Yes

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: 428.70

Molecular Weight (Monoisotopic): 428.3654

AlogP: 7.96

#Rotatable Bonds: 6

Polar Surface Area: 26.30

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.55

CX LogD: 7.55

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: 2.35

References

1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP..  (2013)  Structure-based identification of OATP1B1/3 inhibitors.,  83  (6): [PMID:23571415] [10.1124/mol.112.084152]

Source

Source(1):

• Scientific Literature