(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-bis(allyloxy)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)tetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one

ID: ALA4245155

PubChem CID: 145983084

Max Phase: Preclinical

Molecular Formula: C36H58O4

Molecular Weight: 554.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCO[C@H]1C[C@]2(C)[C@H](C[C@@H](OCC=C)[C@@H]3[C@@H]([C@@]4(C)CCCC(C)(C)O4)CC[C@]32C)[C@@]2(C)CCC(=O)C(C)(C)[C@H]12

Standard InChI:  InChI=1S/C36H58O4/c1-11-20-38-25-22-27-33(7)18-15-28(37)32(5,6)30(33)26(39-21-12-2)23-35(27,9)34(8)19-14-24(29(25)34)36(10)17-13-16-31(3,4)40-36/h11-12,24-27,29-30H,1-2,13-23H2,3-10H3/t24-,25+,26-,27+,29-,30-,33+,34+,35+,36+/m0/s1

Standard InChI Key:  NOMWIENSVSSXLM-ZIAONUOKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4245155

   ---

Molecule Features

Natural Product: No

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: 554.86

Molecular Weight (Monoisotopic): 554.4335

AlogP: 8.34

#Rotatable Bonds: 7

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.63

CX LogD: 7.63

Aromatic Rings: ┄

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: 2.40

References

1. Wu Q, Chen P, Tu G, Li M, Pan B, Guo Y, Zhai J, Fu H..  (2018)  Synthesis and evaluation of panaxatriol derivatives as Na+, K+-ATPase inhibitors.,  28  (17): [PMID:30049579] [10.1016/j.bmcl.2018.07.027]

Source

Source(1):

• Scientific Literature