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Pentomone

CAT: 0804-HY-167878Size: 1 EachDry Ice: NoHazardous: No
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Description
Pentomone (LY-113935), an antiandrogen compound, is a prostate growth inhibitor[1].
CAS Number
67102-87-8
Product Name Alternative
LY-113935
UNSPSC
12352005
Target
Androgen Receptor
Type
Reference compound
Related Pathways
Vitamin D Related/Nuclear Receptor
Field of Research
Endocrinology
Assay Protocol
https://www.medchemexpress.com/pentomone.html
Smiles
O=C1C2CC3=C(OC2C(C)(C4OC5=C(CC14)C=CC=C5OC)C)C(OC)=CC=C3
Molecular Formula
C24H26O5
Molecular Weight
394.46
References & Citations
[1]Maged S. Al-Fakeh, et al. Synthesis, Characterization, DNA, Fluorescence, Molecular Docking, and Antimicrobial Evaluation of Novel Pd (II) Complex Containing O, S Donor Schiff Base Ligand and Azole Derivative. Inorganics 2024, 12 (7), 189.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Pentomone

Pentomone is a small molecule drug. Pentomone has a monoisotopic molecular weight of 394.18 Da.

CAS Number67102-87-8
PubChem CID49354
IUPAC Name(5aS,6aR,12aS,13aR)-4,8-dimethoxy-6,6-dimethyl-5a,6a,12,12a,13a,14-hexahydrochromeno[3,2-b]xanthen-13-one
Molecular FormulaC24H26O5
Molecular Weight394.5
XLogP4.4
Topological Polar Surface Area54
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity583
SMILES
CC1([C@@H]2[C@@H](CC3=C(O2)C(=CC=C3)OC)C(=O)[C@@H]4[C@H]1OC5=C(C4)C=CC=C5OC)C
InChI
InChI=1S/C24H26O5/c1-24(2)22-15(11-13-7-5-9-17(26-3)20(13)28-22)19(25)16-12-14-8-6-10-18(27-4)21(14)29-23(16)24/h5-10,15-16,22-23H,11-12H2,1-4H3/t15-,16+,22-,23+
InChIKey
MTJTVTZUEKVNTG-YJEDKTMASA-N
Chemical Structure
2D Structure
2D structure of Pentomone
CAS: 67102-87-8
CID: 49354
Formula: C24H26O5
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass394.17802393
Monoisotopic Mass394.17802393
Topological Polar Surface Area54 Ų
Heavy Atom Count29
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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