Standard Compound Records

Database Entry: cq_00513

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Cortisone;17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione;Kendall's compound E;Reichstein's substance Fa
Synonyms:Cortisone;17alpha,21-Dihydroxy-4-pregnene-3,11,20-trione;Kendall's compound E;Reichstein's substance Fa;11-Dehydro-17-hydroxycorticosterone;17-Hydroxy-11-dehydrocorticosterone;17alpha,21-Dihydroxypregn-4-ene-3,11,20-trione;17alpha-Hydroxy-11-dehydrocorticosterone;4-Pregnene-17alpha,21-diol-3,11,20-trione;53-06-5;AI3-52938;Adrenalex;Andreson;CORTISONE;Compound E;Cortisal;Cortisate;Cortisona [INN-Spanish];Cortisonum [INN-Latin];Cortistal;Cortivite;Cortogen;Cortone;EINECS 200-162-4;KE;NSC 9703;Pregn-4-en-17alpha,21-diol-3,11,20-trione;Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-;Reichstein Fa;Reichstein's substance FA;Wintersteiner's compound F;delta(sup4)-pregnene-17alpha,21-diol-3,11,20-trione;(8S,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone;(8S,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;(8S,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;(8S,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione;A-Hydrocort;Acticort;Adreson;Aeroseb-Hc;Ala-Cort;Ala-Scalp;Anusol HC;Balneol-Hc;Beta-Hc;Cetacort;Colocort;Corlin;Cort-Dome;Cortadren;Cortandren;Cortef;Cortef Acetate;Cortenema;Cortifoam;Cortison;Cortisone Acetate;Cortril;Dermacort;Dricort;Eldecort;Epicort;Flexicort;Florinef;Fludrocortisone Acetate;Glycort;H-Cort;Hc;Hemsol-Hc;Hi-Cor;Hydrocortisone;Hydrocortisone Acetate;Hydrocortisone Butyrate;Hydrocortisone Sodium Phosphate;Hydrocortisone Sodium Succinate;Hydrocortisone Valerate;Hydrocortisone in Absorbase;Hydrocortone;Hytone;Incortin;Kendall's compound;Locoid;Locoid Lipocream;Micort-Hc;Nogenic HC;Nutracort;Orabase HCA;Pandel;Penecort;Prestwick_132;Proctocort;Scheroson;Solu-Cortef;Stie-Cort;Synacort;Texacort;Westcort;d4-Pregnene-17a,21-diol-3,11,20-trione;(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Molecular Weight:360.44402
Formula:C21H28O5
CAS:53-06-5
Isomeric SMILES:C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
Canonical SMILES:CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C
InChI:InChI=1/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Experimental Water Solubility:0.28 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.135 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.47 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.98 [Predicted by ALOGPS]; 0.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00762
PubChem SID:148672
PubChem CID:222786
ChemIDplus:000053065
CHEBI:16962
HMDB:|HMDB02802|
PDB Component ID:
MetaCyc ID:|CPD-286|
UM-BBD ID:
BMRB ID:|cortisone|

NMR related

MMCD Experimental_NMR: expnmr_00677 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4544252,51,44,40202051.5N_AN_AN_A
2C4534149,38,48,39191934.6N_AN_AN_A
3C4524054,37,47,33212188.6N_AN_AN_A
4C3493753,50,36,26181862.6N_AN_AN_A
5C3503849,51,45,27141434.8N_AN_AN_A
6C3513954,50,46,28151549.3N_AN_AN_A
7C4362449,44,301616211.5N_AN_AN_A
8C4382653,34,431212170.0N_AN_AN_A
9C2443254,36,16,17101046.3N_AN_AN_A
10C3342238,35,399124.0N_AN_AN_A
11C4372552,31,411717211.0N_AN_AN_A
12C2473552,46,22,238829.6N_AN_AN_A
13C2463451,47,20,216620.3N_AN_AN_A
14C2453350,43,18,194431.1N_AN_AN_A
15C2483653,42,24,257734.7N_AN_AN_A
16C2433138,45,14,153332.2N_AN_AN_A
17C4352334,29,421313199.0N_AN_AN_A
18O3018362424N_AN_AN_AN_A
19O3119372525N_AN_AN_AN_A
20O2917352323N_AN_AN_AN_A
21O332152,22626N_AN_AN_AN_A
22C1402854,7,8,92213.2N_AN_AN_A
23C2423048,35,12,135533.8N_AN_AN_A
24C1392753,4,5,61122.4N_AN_AN_A
25C2412937,32,10,11111163.9N_AN_AN_A
26O322041,12222N_AN_AN_AN_A
27H271550N_AN_A1.77N_AN_AN_A
28H261449N_AN_A2.22N_AN_AN_A
29H281651N_AN_A1.47N_AN_AN_A
30H16944N_AN_A2.015N_AN_AN_A
31H17944N_AN_A2.265N_AN_AN_A
32H221247N_AN_A1.775N_AN_AN_A
33H231247N_AN_A2.025N_AN_AN_A
34H201146N_AN_A1.345N_AN_AN_A
35H211146N_AN_A1.595N_AN_AN_A
36H181045N_AN_A1.165N_AN_AN_A
37H191045N_AN_A1.415N_AN_AN_A
38H241348N_AN_A1.235N_AN_AN_A
39H251348N_AN_A1.485N_AN_AN_A
40H14843N_AN_A1.91N_AN_AN_A
41H15843N_AN_A2.01N_AN_AN_A
42H7540N_AN_A1.16N_AN_AN_A
43H8540N_AN_A1.16N_AN_AN_A
44H9540N_AN_A1.16N_AN_AN_A
45H12742N_AN_A2.89N_AN_AN_A
46H13742N_AN_A2.99N_AN_AN_A
47H4439N_AN_A1.26N_AN_AN_A
48H5439N_AN_A1.26N_AN_AN_A
49H6439N_AN_A1.26N_AN_AN_A
50H10641N_AN_A4.69N_AN_AN_A
51H11641N_AN_A4.69N_AN_AN_A
52H3334N_AN_A5.85N_AN_AN_A
53H2233N_AN_A2.0N_AN_AN_A
54H1132N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:360.193674009
C13N14 Mass data:381.264125603
C12N15 Mass data:360.193674009
C13N15 Mass data:381.264125603

Miscellanea

Order_Status:DONE
Organism:cfa; dcin; eath; ebna; egma; ehvu; eles; epta; etae; evvi; hsa; map; mmu; rno; tth; ath; bta; dfru; dre; dtni; ko; ptr; ssc; xla; gga; spu
Location:Fridge C UW Box 1 H5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug