Standard Compound Records

Database Entry: cq_03080

2D-Structure

3D-Structure

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Basic Information

Name:21-Hydroxypregnenolone
Synonyms:21-Hydroxypregnenolone;1164-98-3;NSC 60793;Pregn-5-en-20-one, 3,21-dihydroxy-, (3beta)-;2-hydroxy-1-[(8S,9R,10S,13S,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
Molecular Weight:332.47698
Formula:C21H32O3
CAS:1164-98-3
Isomeric SMILES:C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)CO)CC=C4[C@@]3(CCC(C4)O)C
Canonical SMILES:CC12CCC3C(C1CCC2C(=O)CO)CC=C4C3(CCC(C4)O)C
InChI:InChI=1/C21H32O3/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/h3,14-18,22-23H,4-12H2,1-2H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0448 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.22 [Predicted by ALOGPS]; 2.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05485
PubChem SID:728423
PubChem CID:150891
ChemIDplus:001164983
CHEBI:28043
HMDB:|HMDB04026|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|21_hydroxypregnenolone|

NMR related

MMCD Experimental_NMR: expnmr_00761 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2483544,55,24,259930.0N_AN_AN_A
2C2443148,50,16,177731.7N_AN_AN_A
3C3503744,35,43,28141471.6N_AN_AN_A
4O352250,22323N_AN_AN_AN_A
5C2433050,38,14,15111141.8N_AN_AN_A
6C4382543,36,551313141.0N_AN_AN_A
7C3362338,42,333122.0N_AN_AN_A
8C2422936,52,12,134429.9N_AN_AN_A
9C3523942,54,53,30151531.6N_AN_AN_A
10C3544152,46,56,32161655.7N_AN_AN_A
11C2463354,45,20,215526.9N_AN_AN_A
12C2453246,51,18,196623.7N_AN_AN_A
13C3513845,37,56,29181857.4N_AN_AN_A
14C4372451,33,411919209.5N_AN_AN_A
15O3320372424N_AN_AN_AN_A
16C2412837,34,10,11121270.1N_AN_AN_A
17C4564354,51,40,49212142.3N_AN_AN_A
18C1402756,7,8,92219.9N_AN_AN_A
19C2493656,47,26,27101036.4N_AN_AN_A
20C2473449,53,22,238822.4N_AN_AN_A
21C3534052,47,55,31171750.8N_AN_AN_A
22C4554248,38,53,39202037.7N_AN_AN_A
23C1392655,4,5,61123.2N_AN_AN_A
24O342141,12222N_AN_AN_AN_A
25H311853N_AN_A1.44N_AN_AN_A
26H301752N_AN_A1.45N_AN_AN_A
27H321954N_AN_A1.4N_AN_AN_A
28H241348N_AN_A1.125N_AN_AN_A
29H251348N_AN_A1.375N_AN_AN_A
30H16944N_AN_A1.315N_AN_AN_A
31H17944N_AN_A1.565N_AN_AN_A
32H281550N_AN_A3.25N_AN_AN_A
33H14843N_AN_A1.985N_AN_AN_A
34H15843N_AN_A2.235N_AN_AN_A
35H12742N_AN_A1.795N_AN_AN_A
36H13742N_AN_A2.045N_AN_AN_A
37H201146N_AN_A1.345N_AN_AN_A
38H211146N_AN_A1.595N_AN_AN_A
39H181045N_AN_A1.625N_AN_AN_A
40H191045N_AN_A1.875N_AN_AN_A
41H291651N_AN_A2.35N_AN_AN_A
42H10641N_AN_A4.69N_AN_AN_A
43H11641N_AN_A4.69N_AN_AN_A
44H7540N_AN_A1.16N_AN_AN_A
45H8540N_AN_A1.16N_AN_AN_A
46H9540N_AN_A1.16N_AN_AN_A
47H261449N_AN_A1.235N_AN_AN_A
48H271449N_AN_A1.485N_AN_AN_A
49H221247N_AN_A1.275N_AN_AN_A
50H231247N_AN_A1.525N_AN_AN_A
51H4439N_AN_A1.26N_AN_AN_A
52H5439N_AN_A1.26N_AN_AN_A
53H6439N_AN_A1.26N_AN_AN_A
54H2235N_AN_A4.81N_AN_AN_A
55H3336N_AN_A5.37N_AN_AN_A
56H1134N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:332.235144893
C13N14 Mass data:353.305596487
C12N15 Mass data:332.235144893
C13N15 Mass data:353.305596487

Miscellanea

Order_Status:DONE
Organism:ava; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dncr; dsba; dsmi; dspd; dyli; egma; emtr; eosa; epta; 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:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug