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

ID: ALA4250992

PubChem CID: 145984600

Max Phase: Preclinical

Molecular Formula: C33H54O4

Molecular Weight: 514.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCO[C@H]1CC[C@]2(C)[C@H]3C[C@@H](O)[C@@H]4[C@@H]([C@@]5(C)CCCC(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC(=O)[C@H]2C1(C)C

Standard InChI:  InChI=1S/C33H54O4/c1-10-18-36-25-13-16-30(6)24-19-22(34)26-21(33(9)15-11-14-28(2,3)37-33)12-17-31(26,7)32(24,8)20-23(35)27(30)29(25,4)5/h10,21-22,24-27,34H,1,11-20H2,2-9H3/t21-,22+,24+,25-,26-,27-,30+,31+,32+,33+/m0/s1

Standard InChI Key:  NYHHDTJVVZWDNW-HUQPMSOFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4250992

   ---

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: 514.79

Molecular Weight (Monoisotopic): 514.4022

AlogP: 7.13

#Rotatable Bonds: 4

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.08

CX LogD: 6.08

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: 2.77

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