Standard Compound Records

Database Entry: cq_02880

2D-Structure

3D-Structure

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Basic Information

Name:17alpha-Hydroxypregnenolone
Synonyms:17alpha-Hydroxypregnenolone;(3-beta)-3,17-Dihydroxypregn-5-en-20-one;17-Hydroxy-delta5-pregnenolone;17-Hydroxypregnenolone;3-beta,17-Dihydroxypregn-5-en-20-one;3-beta,17-alpha-Dihydroxypregn-5-en-20-one;387-79-1;5-Pregnen-3beta,17alpha-diol-20-one;EINECS 206-862-6;NSC 63853;Pregn-5-en-20-one, 3,17-dihydroxy-, (3-beta)- (9CI);Pregn-5-en-20-one, 3,17-dihydroxy-, (3beta)- (9CI);Pregn-5-en-20-one, 3-beta,17-dihydroxy-;Pregn-5-en-20-one, 3beta,17-dihydroxy- (8CI);1-[(3S,8R,9R,10S,13S,14R,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone;HMDB00363;HMDB00416;
Molecular Weight:332.47698
Formula:C21H32O3
CAS:387-79-1
Isomeric SMILES:CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O
Canonical SMILES:CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O
InChI:InChI=1/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.0391 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.15 [Predicted by ALOGPS]; 3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05138
PubChem SID:668202
PubChem CID:91451
ChemIDplus:000387791
CHEBI:28750
HMDB:|HMDB00363|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

HMDB_PREDICTED_HNMR: HMDB00363 ||

HMDB_PREDICTED_CNMR: HMDB00363 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O342050,12323N_AN_AN_AN_A
2C3503634,43,44,29151571.6N_AN_AN_A
3C2432950,38,15,16121241.8N_AN_AN_A
4C4382443,36,551414141.0N_AN_AN_A
5C3362238,42,344122.0N_AN_AN_A
6C2422836,51,13,145529.9N_AN_AN_A
7C3513742,53,52,30161631.9N_AN_AN_A
8C3533951,45,56,32181849.5N_AN_AN_A
9C2453153,47,19,208820.7N_AN_AN_A
10C2473345,54,23,24111129.9N_AN_AN_A
11C4544047,56,35,37212195.3N_AN_AN_A
12C4564253,54,41,49202050.7N_AN_AN_A
13C1412756,10,11,123313.7N_AN_AN_A
14C2493556,46,27,28101030.2N_AN_AN_A
15C2463249,52,21,227722.7N_AN_AN_A
16C3523851,46,55,31171750.8N_AN_AN_A
17C4554138,52,40,48191937.7N_AN_AN_A
18C1402655,7,8,92223.2N_AN_AN_A
19C2483455,44,25,269930.0N_AN_AN_A
20C2443050,48,17,186631.7N_AN_AN_A
21O352154,22424N_AN_AN_AN_A
22C4372354,33,391313210.0N_AN_AN_A
23O3319372222N_AN_AN_AN_A
24C1392537,4,5,61123.1N_AN_AN_A
25H311752N_AN_A1.44N_AN_AN_A
26H301651N_AN_A1.45N_AN_AN_A
27H321853N_AN_A1.4N_AN_AN_A
28H291550N_AN_A3.25N_AN_AN_A
29H15843N_AN_A1.985N_AN_AN_A
30H16843N_AN_A2.235N_AN_AN_A
31H13742N_AN_A1.795N_AN_AN_A
32H14742N_AN_A2.045N_AN_AN_A
33H191045N_AN_A1.345N_AN_AN_A
34H201045N_AN_A1.595N_AN_AN_A
35H231247N_AN_A1.775N_AN_AN_A
36H241247N_AN_A2.025N_AN_AN_A
37H10641N_AN_A1.16N_AN_AN_A
38H11641N_AN_A1.16N_AN_AN_A
39H12641N_AN_A1.16N_AN_AN_A
40H271449N_AN_A1.235N_AN_AN_A
41H281449N_AN_A1.485N_AN_AN_A
42H211146N_AN_A1.275N_AN_AN_A
43H221146N_AN_A1.525N_AN_AN_A
44H7540N_AN_A1.26N_AN_AN_A
45H8540N_AN_A1.26N_AN_AN_A
46H9540N_AN_A1.26N_AN_AN_A
47H251348N_AN_A1.125N_AN_AN_A
48H261348N_AN_A1.375N_AN_AN_A
49H17944N_AN_A1.315N_AN_AN_A
50H18944N_AN_A1.565N_AN_AN_A
51H4439N_AN_A2.09N_AN_AN_A
52H5439N_AN_A2.09N_AN_AN_A
53H6439N_AN_A2.09N_AN_AN_A
54H1134N_AN_A4.81N_AN_AN_A
55H3336N_AN_A5.37N_AN_AN_A
56H2235N_AN_A2.0N_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; cal; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dyli; eath; ecsi; egma; egra; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; gga; hsa; map; mmu; noc; nwi; oih; rba; rno; ssc; bta; cch; dre; dtni; ecsv; emte; espu; ko; mav; msm; ptr; reh; rha; rru; xla; afm; cfa; pic; sen; spu
Location:Fridge C UW Box 4 A6
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug