CAS 566-78-9|2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-oxoethyl acetate|21-ACETOXYPREGNENOLONE|21-acetoxypregnenolone|5-Pregnene-3β,21-diol-20-one 21-a...

General Information

Structure

Molecular Formula

C₂₃H₃₄O₄

Molecular Mass

374.51366

Exact Mass

374.24570957

Charge

InChI

InChI=1S/C23H34O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h4,16-20,25H,5-13H2,1-3H3

InChIKey

MDJRZSNPHZEMJH-UHFFFAOYSA-N

Canonic Smiles

OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(=O)COC(=O)C)C)C1)C

Isomeric Smiles

CC(=O)OCC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C

Calculated Properties

JChem

Acid pKa

17.188711

H Acceptors

H Donor

LogD (pH = 5.5)

3.2052357

LogD (pH = 7.4)

3.2052357

Log P

3.2052357

Molar Refractivity

104.6104

Polarizability

41.39284

Polar Surface Area

63.6

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl}-2-oxoethyl acetate 2-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl}-2-oxoethyl acetate

Synonyms

21-ACETOXYPREGNENOLONE5-Pregnene-3β,21-diol-20-one 21-acetatePregnenolone 21-acetate3β, 21-Dihydroxy-Δ⁵ pregnen-20-one-21-acetate21-Acetoxypregnenolone3β,21-Dihydroxy-5-pregnen-20-one 21-acetate5-Pregnene-3β,21-diol-20-one 21-acetate

IUPAC Traditional name

21-acetoxypregnenolone

Names and Identifiers

Registration numbers

CAS Number

EC Number

PubChem CID

PubChem SID