CAS 514-36-3|9-Fluorocortisol acetate|4-Pregnene-9α-fluoro-11β,17α,21-triol-3,20-dione acetate|9-Fluorohydrocortisone acetate|FLUDROCORTISONE ACETATE|9α-Fluoro-11β,17&alp...

General Information

Structure

Molecular Formula

C₂₃H₃₁FO₆

Molecular Mass

422.4870432

Exact Mass

422.21046693

Charge

InChI

InChI=1S/C23H31FO6/c1-13(25)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(26)6-8-20(14,2)23(17,24)18(27)11-21(16,22)3/h10,16-18,27,29H,4-9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1

InChIKey

SYWHXTATXSMDSB-GSLJADNHSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

12.574235

H Acceptors

H Donor

LogD (pH = 5.5)

1.7598988

LogD (pH = 7.4)

1.7598959

Log P

1.7598988

Molar Refractivity

106.0795

Polarizability

41.89201

Polar Surface Area

100.9

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

9-Fluorocortisol acetate4-Pregnene-9α-fluoro-11β,17α,21-triol-3,20-dione acetate9-Fluorohydrocortisone acetateFLUDROCORTISONE ACETATE9α-Fluoro-11β,17α,21-trihydroxy-4-pregnene-3,20-dione acetate9α-Fluoro-11β,17α,21-trihydroxy-4-pregnene-3,20-dione acetateFludrocortisone acetate9α-Fluorocortisol 21-AcetateFlorinefNSC 15186Cortineff(11β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxypregn-4-ene-3,20-dioneFludrocortisone 21-AcetateAlflorone Acetate

IUPAC name

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

IUPAC Traditional name

fludrocortisone acetate

Names and Identifiers

Registration numbers

EC Number

CAS Number

MDL Number

PubChem SID