11-(((1R,3aS,5aR,5bR,9S,11aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methoxy)-11-oxoundecanoic acid

ID: ALA4854533

PubChem CID: 164613477

Max Phase: Preclinical

Molecular Formula: C41H68O5

Molecular Weight: 640.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(COC(=O)CCCCCCCCCC(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C41H68O5/c1-28(2)29-19-24-41(27-46-35(45)16-14-12-10-8-9-11-13-15-34(43)44)26-25-39(6)30(36(29)41)17-18-32-38(5)22-21-33(42)37(3,4)31(38)20-23-40(32,39)7/h29-33,36,42H,1,8-27H2,2-7H3,(H,43,44)/t29-,30+,31-,32+,33-,36+,38-,39+,40+,41+/m0/s1

Standard InChI Key:  MEDUJBGALVFAAD-WHVZEZDOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4854533

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 640.99

Molecular Weight (Monoisotopic): 640.5067

AlogP: 10.14

#Rotatable Bonds: 13

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.95

CX Basic pKa: ┄

CX LogP: 9.55

CX LogD: 7.13

Aromatic Rings: ┄

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 2.39

References

1. Pęcak P, Orzechowska B, Chrobak E, Boryczka S..  (2021)  Novel betulin dicarboxylic acid ester derivatives as potent antiviral agents: Design, synthesis, biological evaluation, structure-activity relationship and in-silico study.,  225  [PMID:34425312] [10.1016/j.ejmech.2021.113738]

Source

Source(1):

• Scientific Literature