(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-(1-(benzo[d][1,3]dioxol-5-yl)-1H-1,2,3-triazol-4-yl)methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

ID: ALA4514691

PubChem CID: 155539463

Max Phase: Preclinical

Molecular Formula: C40H53N3O5

Molecular Weight: 655.88

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(C(=O)OCc3cn(-c4ccc5c(c4)OCO5)nn3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C40H53N3O5/c1-24(2)27-12-17-40(35(45)46-22-25-21-43(42-41-25)26-8-10-29-30(20-26)48-23-47-29)19-18-38(6)28(34(27)40)9-11-32-37(5)15-14-33(44)36(3,4)31(37)13-16-39(32,38)7/h8,10,20-21,27-28,31-32,34H,1,9,11-19,22-23H2,2-7H3/t27-,28+,31-,32+,34+,37-,38+,39+,40-/m0/s1

Standard InChI Key:  UESFZUFUQMWOBF-INGPZXFKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514691

   ---

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: 655.88

Molecular Weight (Monoisotopic): 655.3985

AlogP: 8.27

#Rotatable Bonds: 5

Polar Surface Area: 92.54

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.48

CX LogD: 8.48

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.24

Np Likeness Score: 1.49

References

1. Grymel M, Zawojak M, Adamek J..  (2019)  Triphenylphosphonium Analogues of Betulin and Betulinic Acid with Biological Activity: A Comprehensive Review.,  82  (6): [PMID:31141361] [10.1021/acs.jnatprod.8b00830]

Source

Source(1):

• Scientific Literature