Standard Compound Records

Database Entry: cq_01355

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Corticosterone;11beta,21-Dihydroxy-4-pregnene-3,20-dione;Kendall's compound B;Reichstein's substance H
Synonyms:Corticosterone;11beta,21-Dihydroxy-4-pregnene-3,20-dione;Kendall's compound B;Reichstein's substance H;(11-beta)-11,21-Dihydroxypregn-4-ene-3,20-dione;11,12-Dihydroxyprogesterone;11-Hydroxycorticoaldosterone;11-beta,21-Dihydroxypregn-3,20-dione;11-beta,21-Dihydroxyprogesterone;11beta,21-Dihydroxyprogesterone;17-Deoxycortisol;4-08-00-02907 (Beilstein Handbook Reference);4-Pregnene-11-beta,21-diol-3,20-dione;4-Pregnene-11beta,21-diol-3,20-dione;50-22-6;BRN 2339601;CCRIS 6753;CORTICOSTERONE;Compound B;Corticosteron;EINECS 200-019-6;NSC 9705;Pregn-4-ene-3,20-dione, 11,21-dihydroxy-, (11-beta)- (9CI);Pregn-4-ene-3,20-dione, 11-beta,21-dihydroxy-;Pregn-4-ene-3,20-dione, 11beta,21-dihydroxy-;Reichstein's B;(8R,9S,10S,11R,13S,14R,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10S,11R,13S,14R,17R)-11-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10S,11R,13S,14R,17R)-11-hydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;HMDB01547;;11,21-Dihydroxypregn-4-ene-3,20-dione;11,21-Dihydroxyprogesterone;4-Pregnene-11 Corticosteron
Molecular Weight:346.4605
Formula:C21H30O4
CAS:50-22-6
Isomeric SMILES:C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
Canonical SMILES:CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O
InChI:InChI=1/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
Experimental Water Solubility:0.199 mg/mL [YALKOWSKY,SH & VALVANI,SC (1980)]
Predicted Water Solubility:0.046 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.94 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.09 [Predicted by ALOGPS]; 1.7 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C02140
PubChem SID:148532
PubChem CID:5753
ChemIDplus:000050226
CHEBI:16827
HMDB:|HMDB01547|
PDB Component ID:|C0R|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|corticosterone|

NMR related

MMCD Experimental_NMR: expnmr_00683 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01547||

HMDB_EXPERIMENTAL_HSQC: HMDB01547||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4554352,48,50,40212136.0N_AN_AN_A
2C3524055,51,46,29151556.0N_AN_AN_A
3C3513952,45,53,28141429.2N_AN_AN_A
4C2453351,43,18,194431.9N_AN_AN_A
5C2433145,38,14,153332.5N_AN_AN_A
6C4382643,54,351212170.0N_AN_AN_A
7C4544238,53,47,39202031.0N_AN_AN_A
8C3534151,54,49,30191958.9N_AN_AN_A
9C3493753,48,34,26171766.3N_AN_AN_A
10C2483655,49,24,25101045.9N_AN_AN_A
11C2473554,42,22,238835.5N_AN_AN_A
12C2423047,36,12,137734.1N_AN_AN_A
13C4362442,31,351313199.0N_AN_AN_A
14O3119362323N_AN_AN_AN_A
15C3352338,36,399124.0N_AN_AN_A
16C2463452,44,20,215526.8N_AN_AN_A
17C2443246,50,16,176623.7N_AN_AN_A
18C3503855,44,37,27161657.7N_AN_AN_A
19C4372550,32,411818209.5N_AN_AN_A
20C1402855,7,8,92220.2N_AN_AN_A
21H281651N_AN_A1.41N_AN_AN_A
22H301853N_AN_A1.52N_AN_AN_A
23H291752N_AN_A1.4N_AN_AN_A
24C1392754,4,5,61123.2N_AN_AN_A
25O3220372525N_AN_AN_AN_A
26C2412937,33,10,11111170.1N_AN_AN_A
27O332141,12222N_AN_AN_AN_A
28O342249,22424N_AN_AN_AN_A
29H181045N_AN_A1.165N_AN_AN_A
30H191045N_AN_A1.415N_AN_AN_A
31H14843N_AN_A1.91N_AN_AN_A
32H15843N_AN_A2.01N_AN_AN_A
33H261449N_AN_A3.16N_AN_AN_A
34H241348N_AN_A1.385N_AN_AN_A
35H251348N_AN_A1.635N_AN_AN_A
36H221247N_AN_A1.235N_AN_AN_A
37H231247N_AN_A1.485N_AN_AN_A
38H12742N_AN_A2.89N_AN_AN_A
39H13742N_AN_A2.99N_AN_AN_A
40H201146N_AN_A1.345N_AN_AN_A
41H211146N_AN_A1.595N_AN_AN_A
42H16944N_AN_A1.625N_AN_AN_A
43H17944N_AN_A1.875N_AN_AN_A
44H271550N_AN_A2.35N_AN_AN_A
45H7540N_AN_A1.16N_AN_AN_A
46H8540N_AN_A1.16N_AN_AN_A
47H9540N_AN_A1.16N_AN_AN_A
48H4439N_AN_A1.26N_AN_AN_A
49H5439N_AN_A1.26N_AN_AN_A
50H6439N_AN_A1.26N_AN_AN_A
51H10641N_AN_A4.69N_AN_AN_A
52H11641N_AN_A4.69N_AN_AN_A
53H3335N_AN_A5.85N_AN_AN_A
54H1133N_AN_A5.56N_AN_AN_A
55H2234N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01547||

C12N14 Mass data:346.214409451
C13N14 Mass data:367.284861045
C12N15 Mass data:346.214409451
C13N15 Mass data:367.284861045

Miscellanea

Order_Status:DONE
Organism:cfa; dcin; dfru; dncr; eath; ebna; egma; ehvu; eles; eosa; epta; esbi; etae; evvi; hsa; map; mmu; rno; ssc; tth; ath; bta; dre; dtni; ko; ptr; xla; gga; spu
Location:Fridge C UW Box 2 I1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:|cq_01774||cq_01546|
Comments: drug