(5R,6S,8R,9R,10R,12R,13R,14R,17S)-6,12-bis(benzyloxy)-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: ALA4248108

PubChem CID: 145983602

Max Phase: Preclinical

Molecular Formula: C44H62O4

Molecular Weight: 654.98

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](OCc2ccccc2)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/C44H62O4/c1-39(2)22-15-23-44(8,48-39)32-20-25-42(6)37(32)33(46-28-30-16-11-9-12-17-30)26-35-41(5)24-21-36(45)40(3,4)38(41)34(27-43(35,42)7)47-29-31-18-13-10-14-19-31/h9-14,16-19,32-35,37-38H,15,20-29H2,1-8H3/t32-,33+,34-,35+,37-,38-,41+,42+,43+,44+/m0/s1

Standard InChI Key:  DVNONHRZPHVBRC-CVWXGCGASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4248108

   ---

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: 654.98

Molecular Weight (Monoisotopic): 654.4648

AlogP: 10.37

#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: 9.62

CX LogD: 9.62

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.30

Np Likeness Score: 1.96

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