CAS 5534-09-8|BECLOMETHASONE DIPROPIONATE|beconase|9-Chloro-11β, 17,21-trihydroxy-16 β-methylpregna-1,4-diene-3,20-dione 17,21-dipropionate|2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-h...

General Information

Structure

Molecular Formula

C₂₈H₃₇ClO₇

Molecular Mass

521.04218

Exact Mass

520.2227812

Charge

InChI

InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3/t16-,19-,20-,21-,25-,26-,27-,28-/m0/s1

InChIKey

KUVIULQEHSCUHY-XYWKZLDCSA-N

Canonic Smiles

CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)Cl)C(=O)COC(=O)CC

Isomeric Smiles

O=C(OCC(=O)[C@]1(OC(=O)CC)[C@]2(C[C@H](O)[C@]3(Cl)[C@@]4(C(=CC(=O)C=C4)CC[C@H]3[C@@H]2C[C@@H]1C)C)C)CC

Calculated Properties

JChem

Acid pKa

13.850513

H Acceptors

H Donor

LogD (pH = 5.5)

4.4283924

LogD (pH = 7.4)

4.428392

Log P

4.4283924

Molar Refractivity

134.7928

Polarizability

53.09888

Polar Surface Area

106.97

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

BECLOMETHASONE DIPROPIONATE9-Chloro-11β, 17,21-trihydroxy-16 β-methylpregna-1,4-diene-3,20-dione 17,21-dipropionateBeclomethasone dipropionate倍氯米松丙酸酯9-氯-11β,17,21-三羟基-16β-甲基孕甾-1,4-二烯-3,20-二酮-17,21-二丙酸酯BeclotideBeclometasone DipropionateEntydermaViaroxAerobecVentolairSanasthmaxAldecin9α-Chloro-16β-methylprednisolone 17,21-dipropionateClenil AQVAR

IUPAC Traditional name

beconase

IUPAC name

2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate 2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

Names and Identifiers

Registration numbers

EC Number

CAS Number

MDL Number

PubChem SID

PubChem CID