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Anhydro Abiraterone

CAT: 0572-TRC-A637910-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A637910-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
154229-20-6
Synonyms
3-Androsta-3,5,16-trien-17-yl-pyridine, Anhydroabiraterone
Hazard Statement
Suspected of damaging fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@]34C)[C@@H]1CC=C2c5cccnc5
Molecular Formula
C24 H29 N
Molecular Weight
331.49
InChI
InChI=1S/C24H29N/c1-23-13-4-3-7-18(23)8-9-19-21-11-10-20(17-6-5-15-25-16-17)24(21,2)14-12-22(19)23/h3,5-8,10,15-16,19,21-22H,4,9,11-14H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1
Additionnal Information
IUPAC name: 3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Anhydro abiraterone
CAS Number154229-20-6
PubChem CID10314660
IUPAC Name3-[(8R,9S,10R,13S,14S)-10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pyridine
Molecular FormulaC24H29N
Molecular Weight331.5
XLogP5.9
Topological Polar Surface Area12.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity640
SMILES
C[C@]12CCC=CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C
InChI
InChI=1S/C24H29N/c1-23-13-4-3-7-18(23)8-9-19-21-11-10-20(17-6-5-15-25-16-17)24(21,2)14-12-22(19)23/h3,5-8,10,15-16,19,21-22H,4,9,11-14H2,1-2H3/t19-,21-,22-,23-,24+/m0/s1
InChIKey
LAZGFPQCCUTDPH-NHFPKVKZSA-N
Chemical Structure
2D Structure
2D structure of Anhydro abiraterone
CAS: 154229-20-6
CID: 10314660
Formula: C24H29N
MW: 331.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight331.5
XLogP35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass331.229999929
Monoisotopic Mass331.229999929
Topological Polar Surface Area12.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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