(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR)-9-acetoxy-1-(3-(4-(2-formylphenyl)-1H-1,2,3-triazol-1-yl)prop-1-en-2-yl)-5a,5b,8,8,11a-pentamethylicosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

ID: ALA4514217

PubChem CID: 155539199

Max Phase: Preclinical

Molecular Formula: C41H55N3O5

Molecular Weight: 669.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(Cn1cc(-c2ccccc2C=O)nn1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C41H55N3O5/c1-25(22-44-23-31(42-43-44)29-11-9-8-10-27(29)24-45)28-14-19-41(36(47)48)21-20-39(6)30(35(28)41)12-13-33-38(5)17-16-34(49-26(2)46)37(3,4)32(38)15-18-40(33,39)7/h8-11,23-24,28,30,32-35H,1,12-22H2,2-7H3,(H,47,48)/t28-,30+,32-,33+,34-,35+,38-,39+,40+,41-/m0/s1

Standard InChI Key:  ULSZOLIVKGHTHX-OXSNOHSGSA-N

Molfile:  

 
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Alternative Forms

1. Parent:

   

   ALA4514217

   ---

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: 669.91

Molecular Weight (Monoisotopic): 669.4142

AlogP: 8.41

#Rotatable Bonds: 7

Polar Surface Area: 111.38

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.56

CX Basic pKa: ┄

CX LogP: 8.08

CX LogD: 5.33

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.18

Np Likeness Score: 1.78

References

1. Csuk R, Deigner HP..  (2019)  The potential of click reactions for the synthesis of bioactive triterpenes.,  29  (8): [PMID:30799214] [10.1016/j.bmcl.2019.02.020]

Source

Source(1):

• Scientific Literature