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VNN51007

CAT: 0931-T88384-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T88384-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1393651-00-7
Target
Androgen Receptor
Related Pathways
Endocrinology/Hormones
Bioactivity
VNN51007, an androstane derivative, exhibits anticancer properties .
Smiles
C[C@@]12[C@@](CC3=CC=CC=N3)(O)CC[C@]1([C@]4([C@](CC2)([C@]5(C)C(=CC4)[C@@H](O)[C@@H](O)CC5)[H])[H])[H]
Molecular Formula
C25H35NO3
Molecular Weight
397.55
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3beta,4beta,17beta)-17-(2-Pyridinylmethyl)androst-5-ene-3,4,17-triol
CAS Number1393651-00-7
PubChem CID71476068
IUPAC Name(3S,4R,10R,13S,17R)-10,13-dimethyl-17-(pyridin-2-ylmethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,4,17-triol
Molecular FormulaC25H35NO3
Molecular Weight397.5
XLogP3
Topological Polar Surface Area73.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity679
SMILES
C[C@]12CC[C@@H]([C@@H](C1=CCC3C2CC[C@]4(C3CC[C@]4(CC5=CC=CC=N5)O)C)O)O
InChI
InChI=1S/C25H35NO3/c1-23-11-10-21(27)22(28)20(23)7-6-17-18(23)8-12-24(2)19(17)9-13-25(24,29)15-16-5-3-4-14-26-16/h3-5,7,14,17-19,21-22,27-29H,6,8-13,15H2,1-2H3/t17?,18?,19?,21-,22+,23+,24-,25+/m0/s1
InChIKey
VOJCRCXJCNNVLD-RZVICWFMSA-N
Chemical Structure
2D Structure
2D structure of (3beta,4beta,17beta)-17-(2-Pyridinylmethyl)androst-5-ene-3,4,17-triol
CAS: 1393651-00-7
CID: 71476068
Formula: C25H35NO3
MW: 397.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight397.5
XLogP33
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass397.26169398
Monoisotopic Mass397.26169398
Topological Polar Surface Area73.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity679
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19233832-01VNN51007

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