CAS 67-78-7|2-[(1R,2S,10S,11S,13R,14S,15S,17S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate|TRIAMCINOLONE DIAC...

General Information

Structure

Molecular Formula

C₂₅H₃₁FO₈

Molecular Mass

478.5072432

Exact Mass

478.20029617

Charge

InChI

InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1

InChIKey

XGMPVBXKDAHORN-RBWIMXSLSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

11.726075

H Acceptors

H Donor

LogD (pH = 5.5)

1.1239438

LogD (pH = 7.4)

1.1239235

Log P

1.123944

Molar Refractivity

117.6858

Polarizability

46.171276

Polar Surface Area

127.2

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

2-[(1R,2S,10S,11S,13R,14S,15S,17S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate 2-[(1R,2S,10S,11S,13R,14S,15S,17S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

Synonyms

TRIAMCINOLONE DIACETATE

IUPAC Traditional name

aristocort forte

Names and Identifiers

Registration numbers

EC Number

200-669-0

CAS Number

67-78-7

PubChem SID

162092128