CAS 13609-67-1|(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-...

General Information

Structure

Molecular Formula

C₂₅H₃₆O₆

Molecular Mass

432.54974

Exact Mass

432.25118887

Charge

InChI

InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1

InChIKey

BMCQMVFGOVHVNG-TUFAYURCSA-N

Canonic Smiles

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

Isomeric Smiles

O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@](OC(=O)CCC)(C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)CC1

Calculated Properties

JChem

LogD (pH = 7.4)

2.86

LogD (pH = 5.5)

2.86

Log P

2.86

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

13.75

Polar Surface Area

100.90

Polarizability

47.79

Molar Refractivity

115.78

LOG S

-4.25

Data Source

Commercial Catalog

Sigma Aldrich

H5270

Academic Data

Wikipedia

Hydrocortisone_17-butyrate

Data Source

Names and Identifiers

IUPAC name

(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl butanoate (1R,3aS,3bS,9aR,9bS,10S,11aS)-10-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl butanoate

Synonyms

Hydrocortisone 17-butyrateHydrocortisone 17-butyrateCortisol 17-butyrate11β,17,21-Trihydroxypregn-4-ene-3,20-dione 17-butyrateHydrocortisone 17-butyrate11beta,21-dihydroxy-17alpha-butyryloxy-4-pregnene-3,20-dioneH-17-B17-O-butyrylcortisolHydrocortisone butyrateHydrocortisone-17alpha-butyratecortisol 17-butyrate

IUPAC Traditional name

hydrocortisone 17-butyrate

Names and Identifiers

Registration numbers

Chemspider ID

24344

CHEMBL

1683CHEMBL1683

Wikipedia Title

Hydrocortisone_17-butyrateHydrocortisone-17-Butyrate

CAS Number

13609-67-1