(20R)-25-methoxy-dammarane-3beta,20-diol-12beta-yl-2'-methylbenzoate

ID: ALA4527168

PubChem CID: 155544845

Max Phase: Preclinical

Molecular Formula: C39H62O5

Molecular Weight: 610.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(C)(C)CCC[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](OC(=O)c1ccccc1C)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C

Standard InChI:  InChI=1S/C39H62O5/c1-25-14-11-12-15-26(25)33(41)44-28-24-30-36(6)21-18-31(40)35(4,5)29(36)17-23-37(30,7)38(8)22-16-27(32(28)38)39(9,42)20-13-19-34(2,3)43-10/h11-12,14-15,27-32,40,42H,13,16-24H2,1-10H3/t27-,28+,29-,30+,31-,32-,36-,37+,38+,39+/m0/s1

Standard InChI Key:  BMEGKOHIHUBORR-WWIJJEGTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4527168

   ---

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: 610.92

Molecular Weight (Monoisotopic): 610.4597

AlogP: 8.52

#Rotatable Bonds: 8

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.12

CX LogD: 8.12

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: 2.00

References

1. Qu FZ, Xiao SN, Wang XD, Zhang Y, Su GY, Zhao YQ..  (2019)  Semi-synthesis and anti-tumor activity of novel 25-OCH₃-PPD derivatives incorporating aromatic moiety.,  29  (2): [PMID:30527868] [10.1016/j.bmcl.2018.12.003]

Source

Source(1):

• Scientific Literature