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Abiraterone sulfate

CAT: 0931-T74684-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T74684-01Size:5 mg
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CAS Number
1993430-25-3
Target
Others, Drug Metabolite
Related Pathways
Metabolism, Others
Bioactivity
Abiraterone sulfate, a metabolite of Abiraterone, is a potent and irreversible CYP17A1 inhibitor with antiandrogen activity [1].
Smiles
C[C@@]12[C@]([C@]3([C@](CC1)([C@]4(C)C(=CC3)C[C@@H](OS(=O)(=O)O)CC4)[H])[H])(CC=C2C=5C=CC=NC5)[H]
Molecular Formula
C24H31NO4S
Molecular Weight
429.57
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Abiraterone sulfate
CAS Number1993430-25-3
PubChem CID91827106
IUPAC Name[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-pyridin-3-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Molecular FormulaC24H31NO4S
Molecular Weight429.6
XLogP4.2
Topological Polar Surface Area84.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity859
SMILES
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)OS(=O)(=O)O
InChI
InChI=1S/C24H31NO4S/c1-23-11-9-18(29-30(26,27)28)14-17(23)5-6-19-21-8-7-20(16-4-3-13-25-15-16)24(21,2)12-10-22(19)23/h3-5,7,13,15,18-19,21-22H,6,8-12,14H2,1-2H3,(H,26,27,28)/t18-,19-,21-,22-,23-,24+/m0/s1
InChIKey
LUQSJWRTYLGZJB-VJLLXTKPSA-N
Chemical Structure
2D Structure
2D structure of Abiraterone sulfate
CAS: 1993430-25-3
CID: 91827106
Formula: C24H31NO4S
MW: 429.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight429.6
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass429.19737964
Monoisotopic Mass429.19737964
Topological Polar Surface Area84.9 Ų
Heavy Atom Count30
Formal Charge0
Complexity859
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
T6216-01Abiraterone
T63434-01Abiraterone decanoate
T10946-01D4-abiraterone
TYD-01934-01Anhydro abiraterone
T6215-01Abiraterone Acetate
T74685-01Abiraterone N-oxide
T13525-01Abiraterone metabolite 1
TXB-00492-01Dextran sulfate, low sulfate (MW 5000)
TXB-00493-01Dextran sulfate, low sulfate (MW 40000)
TXB-00494-01Dextran sulfate, high sulfate (MW 5000)

Alternative Products

CatalogName
HY-148375-01Abiraterone sulfate
HY-148375R-01Abiraterone sulfate (Standard)
CS-O-52845Abiraterone N-Oxide Sulfate
sc-479404Abiraterone Sulfate Sodium Salt
MBS5824863Abiraterone sulfate N-oxide
AR-A05208-01Abiraterone-d4 Sulfate Sodium Salt
TRC-A108517-25MGAbiraterone Sulfate Sodium Salt-D4
AR-A05236-01Abiraterone N-Oxide Sulfate Sodium Salt
AR-A05237-01Abiraterone N-Oxide Sulfate Triethylamine Salt
TRC-A108522-25MGAbiraterone N-Oxide Sulfate Sodium Salt-D4

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