Standard Compound Records

Database Entry: cq_01932

2D-Structure

3D-Structure

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Basic Information

Name:11-Deoxycorticosterone;Deoxycorticosterone;Cortexone;21-Hydroxy-4-pregnene-3,20-dione;DOC
Synonyms:11-Deoxycorticosterone;Deoxycorticosterone;Cortexone;21-Hydroxy-4-pregnene-3,20-dione;DOC;1,2(3H)-Deoxycorticosterone;11-Dehydroxycorticosterone;11-Desoxycorticosterone;21-HYDROXYPREGN-4-ENE-3,20-DIONE;21-Hydroxyprogesterone;4-Pregnen-21-ol-3,20-dione;64-85-7;Corticosterone, 11-deoxy-;Deoxycortone;Desossicortone;Desossicortone [DCIT];Desoxicortona [INN-Spanish];Desoxicortonum;Desoxycorticosterone;Desoxycorticosteronum;Desoxycortone;Desoxycortonum [INN-Latin];EINECS 200-596-4;Kendall's desoxy compound B;NSC 11319;Pregn-4-ene-3,20-dione, 21-hydroxy-;Progesterone, 21-hydroxy-;Reichstein's substance Q;(8S,9R,10S,13S,14R,17R)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,13S,14R,17R)-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,13S,14R,17R)-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;HMDB00016;;11-deoxy-Corticosterone;21-Hydroxy-3,20-dioxopregn-4-ene;21-Hydroxy-D4-pregnane-3,20-dione;21-Hydroxy-D4-pregnene-3,20-dione;21-hydroxy-Pregn-4-ene-3,20-dione;21-hydroxy-Progesterone;D4-Pregnene-21-ol-3,20-dione;Doca;17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Weight:330.4611
Formula:C21H30O3
CAS:64-85-7
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C
Canonical SMILES:CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
InChI:InChI=1/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
Experimental Water Solubility:0.0595 mg/mL at 37 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0171 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.88 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.10 [Predicted by ALOGPS]; 2.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C03205
PubChem SID:149067
PubChem CID:6166
ChemIDplus:000064857
CHEBI:16973
HMDB:|HMDB00016|
PDB Component ID:|1CA|
MetaCyc ID:|11-DEOXYCORTICOSTERONE|
UM-BBD ID:
BMRB ID:|21_hydroxyprogesterone|

NMR related

MMCD Experimental_NMR: expnmr_00558 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00016||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3523950,54,45,30161655.7N_AN_AN_A
2C3503752,51,43,28151535.4N_AN_AN_A
3C4544152,49,48,39212142.2N_AN_AN_A
4C2453252,44,19,205526.8N_AN_AN_A
5C3513850,53,46,29171750.5N_AN_AN_A
6C2433050,42,15,164431.6N_AN_AN_A
7C3493654,44,36,27181857.4N_AN_AN_A
8C2483554,46,25,26101036.4N_AN_AN_A
9C1392654,6,7,82219.9N_AN_AN_A
10C2443145,49,17,186623.7N_AN_AN_A
11C4534051,37,47,38202037.2N_AN_AN_A
12C2463351,48,21,228822.4N_AN_AN_A
13C2422943,37,13,143332.5N_AN_AN_A
14C4362349,40,321919209.5N_AN_AN_A
15C4372453,42,341313170.0N_AN_AN_A
16C2473453,41,23,249935.2N_AN_AN_A
17C1382553,3,4,51122.9N_AN_AN_A
18C2402736,33,9,10121270.1N_AN_AN_A
19O3219362424N_AN_AN_AN_A
20C3342137,35,21111124.0N_AN_AN_A
21C2412847,35,11,127734.1N_AN_AN_A
22O332040,12222N_AN_AN_AN_A
23C4352234,41,311414199.0N_AN_AN_A
24O3118352323N_AN_AN_AN_A
25H301752N_AN_A1.4N_AN_AN_A
26H281550N_AN_A1.41N_AN_AN_A
27H291651N_AN_A1.44N_AN_AN_A
28H191045N_AN_A1.345N_AN_AN_A
29H201045N_AN_A1.595N_AN_AN_A
30H15843N_AN_A1.165N_AN_AN_A
31H16843N_AN_A1.415N_AN_AN_A
32H271449N_AN_A2.35N_AN_AN_A
33H251348N_AN_A1.235N_AN_AN_A
34H261348N_AN_A1.485N_AN_AN_A
35H6439N_AN_A1.16N_AN_AN_A
36H7439N_AN_A1.16N_AN_AN_A
37H8439N_AN_A1.16N_AN_AN_A
38H17944N_AN_A1.625N_AN_AN_A
39H18944N_AN_A1.875N_AN_AN_A
40H211146N_AN_A1.275N_AN_AN_A
41H221146N_AN_A1.525N_AN_AN_A
42H13742N_AN_A1.91N_AN_AN_A
43H14742N_AN_A2.01N_AN_AN_A
44H231247N_AN_A1.235N_AN_AN_A
45H241247N_AN_A1.485N_AN_AN_A
46H3338N_AN_A1.26N_AN_AN_A
47H4338N_AN_A1.26N_AN_AN_A
48H5338N_AN_A1.26N_AN_AN_A
49H9540N_AN_A4.69N_AN_AN_A
50H10540N_AN_A4.69N_AN_AN_A
51H11641N_AN_A2.89N_AN_AN_A
52H12641N_AN_A2.99N_AN_AN_A
53H2234N_AN_A5.85N_AN_AN_A
54H1133N_AN_A5.56N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00016||

C12N14 Mass data:330.219494829
C13N14 Mass data:351.289946423
C12N15 Mass data:330.219494829
C13N15 Mass data:351.289946423

Miscellanea

Order_Status:DONE
Organism:ava; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dncr; dsba; dsmi; dspd; dyli; egma; emtr; eosa; epta; esbi; etae; hsa; map; mmu; noc; nwi; oih; rba; rno; ssc; bta; cch; dre; dtni; ko; mav; msm; ptr; reh; rha; rru; xla; cfa; gga; pic; sen
Location:Fridge C UW Box 3 H6
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: drug