Standard Compound Records

Database Entry: cq_03082

2D-Structure

3D-Structure

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Basic Information

Name:11-Deoxycortisol
Synonyms:11-Deoxycortisol;152-58-9;C05488;(8R,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;(8R,9R,10S,13S,14R,17R)-17-hydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;HMDB00015;Cortodoxone (USAN);Cortexolone;11-Deoxy-17-hydroxycorticosterone;11-Deoxyhydrocortisone;11-Desoxy-17-hydroxycorticosterone;11-Desoxycortisol;11-Desoxyhydrocortisone;11-Dioxycortisol;11-deoxy-17-hydroxy-Corticosterone;11-deoxy-Cortisol;11-dioxy-Cortisol;17,21-Dihydroxy-4-pregnene-3,20-dione;17,21-Dihydroxyprogesterone;17,21-dihydroxypregn-4-ene-3,20-dione;17-Hydroxy-11-deoxycorticosterone;17alpha-Hydroxycortexone;20-dione 17,21-Dihydroxypregn-4-ene-3;4-Pregnene-17alpha,21-diol-3,20-dione;Cortodoxone;Reichstein S;Reichstein's compound S;Reichstein's substance S;17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular Weight:346.4605
Formula:C21H30O4
CAS:152-58-9
Isomeric SMILES:C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
Canonical SMILES:CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C
InChI:InChI=1/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0152 mg/mL [MEYLAN,WM et al. (1996)]; 0.0253 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.08 [SANGSTER (1994)]
Predicted LogP(octanol-water):2.79 [Predicted by ALOGPS]; 2.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05488
PubChem SID:7847
PubChem CID:440707
ChemIDplus:
CHEBI:
HMDB:|HMDB00015|
PDB Component ID:
MetaCyc ID:|11-DEOXY-CORTISOL|
UM-BBD ID:
BMRB ID:|cortexolone|

NMR related

MMCD Experimental_NMR: expnmr_00535 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00015||

HMDB_EXPERIMENTAL_HSQC: HMDB00015||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3523950,55,45,30171749.5N_AN_AN_A
2C3503752,51,44,28151535.7N_AN_AN_A
3C4554252,53,49,40202050.9N_AN_AN_A
4C2453252,47,18,197720.6N_AN_AN_A
5C3513850,54,46,29161650.5N_AN_AN_A
6C2443150,43,16,174431.6N_AN_AN_A
7C4534055,47,37,34212189.1N_AN_AN_A
8C2493655,46,26,279930.2N_AN_AN_A
9C1402755,7,8,92213.7N_AN_AN_A
10C2473445,53,22,23101030.2N_AN_AN_A
11C4544151,38,48,39191937.2N_AN_AN_A
12C2463351,49,20,216622.7N_AN_AN_A
13C2433044,38,14,153332.5N_AN_AN_A
14C4372453,41,321818211.0N_AN_AN_A
15O342153,22525N_AN_AN_AN_A
16C4382554,43,351313170.0N_AN_AN_A
17C2483554,42,24,258835.2N_AN_AN_A
18C1392654,4,5,61122.9N_AN_AN_A
19C2412837,33,10,11121263.9N_AN_AN_A
20O3219372424N_AN_AN_AN_A
21C3352238,36,31111124.0N_AN_AN_A
22C2422948,36,12,135534.1N_AN_AN_A
23O332041,12222N_AN_AN_AN_A
24C4362335,42,311414199.0N_AN_AN_A
25O3118362323N_AN_AN_AN_A
26H301752N_AN_A1.4N_AN_AN_A
27H281550N_AN_A1.41N_AN_AN_A
28H291651N_AN_A1.44N_AN_AN_A
29H181045N_AN_A1.345N_AN_AN_A
30H191045N_AN_A1.595N_AN_AN_A
31H16944N_AN_A1.165N_AN_AN_A
32H17944N_AN_A1.415N_AN_AN_A
33H261449N_AN_A1.235N_AN_AN_A
34H271449N_AN_A1.485N_AN_AN_A
35H7540N_AN_A1.16N_AN_AN_A
36H8540N_AN_A1.16N_AN_AN_A
37H9540N_AN_A1.16N_AN_AN_A
38H221247N_AN_A1.775N_AN_AN_A
39H231247N_AN_A2.025N_AN_AN_A
40H201146N_AN_A1.275N_AN_AN_A
41H211146N_AN_A1.525N_AN_AN_A
42H14843N_AN_A1.91N_AN_AN_A
43H15843N_AN_A2.01N_AN_AN_A
44H241348N_AN_A1.235N_AN_AN_A
45H251348N_AN_A1.485N_AN_AN_A
46H4439N_AN_A1.26N_AN_AN_A
47H5439N_AN_A1.26N_AN_AN_A
48H6439N_AN_A1.26N_AN_AN_A
49H10641N_AN_A4.69N_AN_AN_A
50H11641N_AN_A4.69N_AN_AN_A
51H12742N_AN_A2.89N_AN_AN_A
52H13742N_AN_A2.99N_AN_AN_A
53H2234N_AN_A2.0N_AN_AN_A
54H3335N_AN_A5.85N_AN_AN_A
55H1133N_AN_A5.56N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00015||

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: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 4 B4
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:
Comments: drug