Hydrocortisone 17-butyrate

C₂₅H₃₆O₆CAS 13609-67-1432.56 g/mol

Open in Covalent MOL file

Alcohol Alkene Ester Ketone

Properties

Molecular formula: C₂₅H₃₆O₆
Molar mass: 432.56 g/mol
Exact mass: 432.2512 Da
Melting point: 217–220 °C
logP: 3.13Crippen estimate
Polar surface area: 100.9 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 5
Stereocentres: R, S, S, R, S, S, Sin SMILES atom order

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled16.7% of notifiers
H302 Harmful if swallowed16.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H341 Suspected of causing genetic defects16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child16.7% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure16.7% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P405, P501

Identifiers

CAS number

13609-67-1

SMILES

CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C

InChIKey

BMCQMVFGOVHVNG-TUFAYURCSA-N

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Pregn-4-ene-3,20-dione, 11,21-dihydroxy-17-(1-oxobutoxy)-, (11β)-
Cortisol, 17-butyrate
Butyric acid, 17-ester with cortisol
(11β)-11,21-Dihydroxy-17-(1-oxobutoxy)pregn-4-ene-3,20-dione
Hydrocortisone 17α-butyrate
Locoid
Hydrocortisone butyrate
4-Pregnene-11β,21-dihydroxy-17α-butyryloxy-3,20-dione
Alfason
Laticort
Plancol

Work with Hydrocortisone 17-butyrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Psi 352707-13C,D31256490-46-6Diastereomer

Similar compounds

Cortisol50-23-768 % similar 21-Hydroxy-17-(1-oxopropoxy)pregn-4-ene-3,20-dione19608-29-866 % similar Hydrocortisone hemisuccinate2203-97-657 % similar Hydrocortisone acetate50-03-356 % similar Hydrocortisone sodium succinate125-04-254 % similar (11α,16α)-16,17-Epoxy-11-hydroxypregn-4-ene-3,20-dione19427-36-253 % similar Hydroxyprogesterone caproate630-56-853 % similar Hydrocortisone sodium phosphate6000-74-452 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia