CAS 1605-89-6|Bolasterone|bolasterone|(1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one|(1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,1...

General Information

Structure

Molecular Formula

C₂₁H₃₂O₂

Molecular Mass

316.47758

Exact Mass

316.24023026

Charge

InChI

InChI=1S/C21H32O2/c1-13-11-14-12-15(22)5-8-19(14,2)16-6-9-20(3)17(18(13)16)7-10-21(20,4)23/h12-13,16-18,23H,5-11H2,1-4H3/t13-,16+,17+,18-,19+,20+,21+/m1/s1

InChIKey

IVFYLRMMHVYGJH-VLOLGRDOSA-N

Canonic Smiles

O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C

Isomeric Smiles

O[C@@]1([C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(=CC(=O)CC4)C[C@H]3C)C)CC2)CC1)C)C

Calculated Properties

JChem

Acid pKa

19.564041

H Acceptors

H Donor

LogD (pH = 5.5)

3.933019

LogD (pH = 7.4)

3.9330192

Log P

3.9330192

Molar Refractivity

93.6166

Polarizability

36.94731

Polar Surface Area

37.3

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

3.55

LOG S

-4.45

Solubility (Water)

1.12e-02 g/l

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

Bolasterone7α,17α-Dimethyltestosterone17β-Hydroxy-7α,17α-dimethylandrost-4-ene-3-oneU 19763Myagen17β-Hydroxy-7α,17-dimethyl-androst-4-en-3-oneNSC 66233(7α,17β)-17-Hydroxy-7,17-dimethylandrost-4-en-3-one7α,17-Dimethyltestosterone7α,17α-Dimethyl-17β-hydroxyandrost-4-en-3-one

IUPAC Traditional name

bolasterone

IUPAC name

(1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one (1S,2R,9R,10R,11S,14S,15S)-14-hydroxy-2,9,14,15-tetramethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

PubChem SID

Chemspider ID

Wikipedia Title