Standard Compound Records

Database Entry: cq_00806

2D-Structure

3D-Structure

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Basic Information

Name:17alpha-Hydroxyprogesterone;17alpha-Hydroxy-4-pregnene-3,20-dione;Pregn-4-ene-3,20-dione-17-ol;17alpha-Hydroxy-progesterone
Synonyms:17alpha-Hydroxyprogesterone;17alpha-Hydroxy-4-pregnene-3,20-dione;Pregn-4-ene-3,20-dione-17-ol;17alpha-Hydroxy-progesterone;17-Hydroxypregn-4-ene-3,20-dione;17-Hydroxyprogesterone;17ALPHA-HYDROXYPROGESTERONE;4-08-00-02189 (Beilstein Handbook Reference);68-96-2;BRN 2062088;EINECS 200-699-4;Gestageno gador;HSDB 3343;Hidroxiprogesterona [INN-Spanish];Hydroxyprogesterone;Hydroxyprogesteronum [INN-Latin];Idrossiprogesterone [DCIT];NSC 15468;Oxiprogesteronum;Pregn-4-ene-3,20-dione, 17-hydroxy-;Prodix;Prodox;Proluton;Setaderm;delta(4)-Pregnene-17alpha-ol-3,20-dione;(8R,9R,10S,13S,14R,17R)-17-acetyl-17-hydroxy-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-ethanoyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;HMDB00374;;17-OH Progesterone;17a-Hydroxypregn-4-ene-3,20-dione;17a-Hydroxyprogesterone;D4-Pregnen-17a-ol-3,20-dione;Gestageno;Pregn-4-en-17a-ol-3,20-dione;17-hydroxy-Pregn-4-ene-3,20-dione
Molecular Weight:330.4611
Formula:C21H30O3
CAS:68-96-2
Isomeric SMILES:CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O
Canonical SMILES:CC(=O)C1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)O
InChI:InChI=1/C21H30O3/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/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
Experimental Water Solubility:0.00648 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.0306 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.17 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):2.99 [Predicted by ALOGPS]; 3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01176
PubChem SID:149160
PubChem CID:6238
ChemIDplus:000068962
CHEBI:17252
HMDB:|HMDB00374|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|17_alpha_hydroxyprogesterone|

NMR related

MMCD Experimental_NMR: expnmr_00498 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00374||

HMDB_PREDICTED_HNMR: HMDB00374 ||

HMDB_PREDICTED_CNMR: HMDB00374 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3493551,50,43,28161635.7N_AN_AN_A
2C3513749,54,44,30181849.5N_AN_AN_A
3C3503649,53,45,29171750.5N_AN_AN_A
4C2432949,42,16,175531.6N_AN_AN_A
5C4544051,52,48,40202050.6N_AN_AN_A
6C2443051,46,18,198820.6N_AN_AN_A
7C4533950,37,47,39191937.2N_AN_AN_A
8C2453150,48,20,217722.7N_AN_AN_A
9C2422843,37,14,154432.5N_AN_AN_A
10C4523854,46,36,33212195.3N_AN_AN_A
11C2483454,45,26,27101030.2N_AN_AN_A
12C1402654,9,10,113313.7N_AN_AN_A
13C2463244,52,22,23111129.9N_AN_AN_A
14C4372353,42,341414170.0N_AN_AN_A
15C2473353,41,24,259935.2N_AN_AN_A
16C1392553,6,7,82222.9N_AN_AN_A
17C4362252,38,321313210.0N_AN_AN_A
18O331952,12424N_AN_AN_AN_A
19C3342037,35,21212124.0N_AN_AN_A
20C2412747,35,12,136634.1N_AN_AN_A
21C1382436,3,4,51123.1N_AN_AN_A
22O3218362222N_AN_AN_AN_A
23C4352134,41,311515199.0N_AN_AN_A
24O3117352323N_AN_AN_AN_A
25H281449N_AN_A1.41N_AN_AN_A
26H301651N_AN_A1.4N_AN_AN_A
27H291550N_AN_A1.44N_AN_AN_A
28H16843N_AN_A1.165N_AN_AN_A
29H17843N_AN_A1.415N_AN_AN_A
30H18944N_AN_A1.345N_AN_AN_A
31H19944N_AN_A1.595N_AN_AN_A
32H201045N_AN_A1.275N_AN_AN_A
33H211045N_AN_A1.525N_AN_AN_A
34H14742N_AN_A1.91N_AN_AN_A
35H15742N_AN_A2.01N_AN_AN_A
36H261348N_AN_A1.235N_AN_AN_A
37H271348N_AN_A1.485N_AN_AN_A
38H9540N_AN_A1.16N_AN_AN_A
39H10540N_AN_A1.16N_AN_AN_A
40H11540N_AN_A1.16N_AN_AN_A
41H221146N_AN_A1.775N_AN_AN_A
42H231146N_AN_A2.025N_AN_AN_A
43H241247N_AN_A1.235N_AN_AN_A
44H251247N_AN_A1.485N_AN_AN_A
45H6439N_AN_A1.26N_AN_AN_A
46H7439N_AN_A1.26N_AN_AN_A
47H8439N_AN_A1.26N_AN_AN_A
48H12641N_AN_A2.89N_AN_AN_A
49H13641N_AN_A2.99N_AN_AN_A
50H3338N_AN_A2.09N_AN_AN_A
51H4338N_AN_A2.09N_AN_AN_A
52H5338N_AN_A2.09N_AN_AN_A
53H1133N_AN_A2.0N_AN_AN_A
54H2234N_AN_A5.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00374||

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; 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; tbd; bta; cch; dre; dtni; emte; espu; ko; mav; msm; ptr; reh; rha; rru; xla; afm; cfa; pic; sen; spu
Location:Fridge C UW Box 2 A6
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_18664|
Comments: drug