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16β-Hydroxytestosterone

CAT: 0926-SAA52890-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-SAA52890-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17528-90-4
Synonyms
4-androsten-16-beta; 17-beta-diol-3-one
MDL Number
MFCD00271245
Smiles
CC12CCC (=O) C=C1CCC3C2CCC4 (C3CC (C4O) O) C
Molecular Formula
C19H28O3
Molecular Weight
304.4 g/mol
Controlled
Yes

Chemical Information

16beta-Hydroxytestosterone

16beta-hydroxytestosterone is an androstanoid that is testosterone substituted by a beta-hydroxy group at position 16. A natural product found in Daphnia magna exposed to the biocide tributyltin. It has a role as an androgen and a Daphnia magna metabolite. It is a 16beta-hydroxy steroid, a 17beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and an androstanoid. It is functionally related to a testosterone.

CAS Number17528-90-4
PubChem CID15708880
IUPAC Name(8R,9S,10R,13S,14S,16S,17R)-16,17-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC19H28O3
Molecular Weight304.4
XLogP2.3
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count22
Formal Charge0
Complexity539
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H]([C@@H]4O)O)C
InChI
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1
InChIKey
YMCWOAZGWMZGQT-KYQPOWKGSA-N
Chemical Structure
2D Structure
2D structure of 16beta-Hydroxytestosterone
CAS: 17528-90-4
CID: 15708880
Formula: C19H28O3
MW: 304.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight304.4
XLogP32.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass304.20384475
Monoisotopic Mass304.20384475
Topological Polar Surface Area57.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity539
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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