(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6-(benzyloxy)-12-hydroxy-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: ALA4249112

PubChem CID: 145982650

Max Phase: Preclinical

Molecular Formula: C37H56O4

Molecular Weight: 564.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4[C@@H](OCc4ccccc4)C[C@]23C)O1

Standard InChI:  InChI=1S/C37H56O4/c1-32(2)17-12-18-37(8,41-32)25-15-20-35(6)30(25)26(38)21-28-34(5)19-16-29(39)33(3,4)31(34)27(22-36(28,35)7)40-23-24-13-10-9-11-14-24/h9-11,13-14,25-28,30-31,38H,12,15-23H2,1-8H3/t25-,26+,27-,28+,30-,31-,34+,35+,36+,37+/m0/s1

Standard InChI Key:  SJBJFBWDCMUDLX-MXZDGIIYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4249112

   ---

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: 564.85

Molecular Weight (Monoisotopic): 564.4179

AlogP: 8.14

#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: 7.25

CX LogD: 7.25

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.40

Np Likeness Score: 2.50

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