CAS 1093-58-9|Clostebol|4-chlorotestosterone|(1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one|(17β)-4-Chloro-17-hydroxyandrost-4-en-3-...

General Information

Structure

Molecular Formula

C₁₉H₂₇ClO₂

Molecular Mass

322.86948

Exact Mass

322.16995778

Charge

InChI

InChI=1S/C19H27ClO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13,16,22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

InChIKey

KCZCIYZKSLLNNH-FBPKJDBXSA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1Cl)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C

Isomeric Smiles

ClC1=C2[C@@]([C@@H]3[C@H]([C@H]4[C@](CC3)([C@@H](O)CC4)C)CC2)(CCC1=O)C

Calculated Properties

JChem

Acid pKa

19.309576

H Acceptors

H Donor

LogD (pH = 5.5)

3.7543755

LogD (pH = 7.4)

3.7543757

Log P

3.7543757

Molar Refractivity

89.2211

Polarizability

35.096394

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.57

LOG S

-4.32

Solubility (Water)

1.53e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Clostebol(17β)-4-Chloro-17-hydroxyandrost-4-en-3-one4-ChlorotestosteroneChlortestosterone4-Chloro-17β-hydroxyandrost-4-en-3-oneClostebol4-Chloro-3-oxo-17β-hydroxyandrost-4-eneCholostebol

IUPAC Traditional name

4-chlorotestosterone clostebol

IUPAC name

(1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one (1S,2R,10R,11S,14S,15S)-6-chloro-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Names and Identifiers

Registration numbers

CAS Number

1093-58-9

PubChem CID

68947

PubChem SID

46505505160964768

Registration numbers

Properties

Product Information

Certificate of Analysis