CAS 1173-26-8|cort A|CORTICOSTERONE-21-ACETATE|2-[(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate|4-Pregnene-11β,21-di...

General Information

Structure

Molecular Formula

C₂₃H₃₂O₅

Molecular Mass

388.49718

Exact Mass

388.22497412

Charge

InChI

InChI=1S/C23H32O5/c1-13(24)28-12-20(27)18-7-6-17-16-5-4-14-10-15(25)8-9-22(14,2)21(16)19(26)11-23(17,18)3/h10,16-19,21,26H,4-9,11-12H2,1-3H3/t16-,17-,18+,19-,21+,22-,23-/m0/s1

InChIKey

WKQCPUMQBMFPLC-ZWFCQKKLSA-N

Canonic Smiles

CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C

Isomeric Smiles

O=C(OCC(=O)[C@H]1CC[C@H]2[C@H]3[C@H]([C@@H](O)C[C@]12C)[C@@]1(C(=CC(=O)CC1)CC3)C)C

Calculated Properties

JChem

Acid pKa

17.18112

H Acceptors

H Donor

LogD (pH = 5.5)

2.4637172

LogD (pH = 7.4)

2.463717

Log P

2.463717

Molar Refractivity

105.1515

Polarizability

41.483852

Polar Surface Area

80.67

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

cort A

Synonyms

CORTICOSTERONE-21-ACETATE4-Pregnene-11β,21-diol-3,20-dione 21-acetate11β,21-Dihydroxy-4-pregnene-3,20-dione 21-acetate21-乙酸肾上腺酮皮质甾酮-21-乙酸酯皮质酮-21-乙酸酯Corticosterone 21-acetateCort A(11β)-21-(Acetyloxy)-11-hydroxy-pregn-4-ene-3,20-dioneCorticosterone 21-AcetateSKF 5654NSC 81764

IUPAC name

2-[(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadec-6-en-14-yl]-2-oxoethyl acetate 2-[(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-2-oxoethyl acetate

Names and Identifiers

Registration numbers

CAS Number

EC Number

Beilstein Number

MDL Number

PubChem SID