Standard Compound Records

Database Entry: cq_16279

2D-Structure

3D-Structure

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Basic Information

Name:3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one;17alpha-Hydroxypregnanolone
Synonyms:3alpha,17alpha-Dihydroxy-5beta-pregnan-20-one;17alpha-Hydroxypregnanolone
Molecular Weight:334.49286
Formula:C21H34O3
CAS:570-52-5
Isomeric SMILES:[H]O[C@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]3([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]4(O[H])C(=O)C([H])([H])[H])C1([H])[H]
Canonical SMILES:
InChI:InChI=1/C21H34O3/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/h14-18,23-24H,4-12H2,1-3H3/t14-,15-,16-,17+,18+,19+,20+,21+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:4.4 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.80 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14609
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2422751,49,12,136630.9N_AN_AN_A
2C3513642,48,36,30151571.4N_AN_AN_A
3C2483351,52,24,25121237.1N_AN_AN_A
4C3523748,57,43,31141441.5N_AN_AN_A
5C4574252,49,54,40191936.7N_AN_AN_A
6C2493457,42,26,279932.5N_AN_AN_A
7C2432852,44,14,154428.9N_AN_AN_A
8C2442943,53,16,175532.0N_AN_AN_A
9C3533844,54,55,32161635.6N_AN_AN_A
10C3543953,57,46,33171752.6N_AN_AN_A
11C3554053,58,45,34181849.6N_AN_AN_A
12C4584355,50,56,41202052.9N_AN_AN_A
13C2503558,46,28,29101033.2N_AN_AN_A
14C2463150,54,20,217720.7N_AN_AN_A
15C2453055,47,18,198817.2N_AN_AN_A
16C2473245,56,22,23111133.4N_AN_AN_A
17C4564147,58,38,372121110.5N_AN_AN_A
18H331854N_AN_A1.4N_AN_AN_A
19H341955N_AN_A1.4N_AN_AN_A
20H321753N_AN_A1.41N_AN_AN_A
21C1412658,9,10,11339.2N_AN_AN_A
22C4382356,39,351313210.0N_AN_AN_A
23O362151,12323N_AN_AN_AN_A
24O372256,22424N_AN_AN_AN_A
25H311652N_AN_A1.41N_AN_AN_A
26C1402557,6,7,82216.1N_AN_AN_A
27C1392438,3,4,51123.1N_AN_AN_A
28O3520382222N_AN_AN_AN_A
29H12642N_AN_A1.465N_AN_AN_A
30H13642N_AN_A1.715N_AN_AN_A
31H301551N_AN_A3.17N_AN_AN_A
32H241248N_AN_A1.425N_AN_AN_A
33H251248N_AN_A1.675N_AN_AN_A
34H261349N_AN_A1.235N_AN_AN_A
35H271349N_AN_A1.485N_AN_AN_A
36H14743N_AN_A1.275N_AN_AN_A
37H15743N_AN_A1.525N_AN_AN_A
38H16844N_AN_A1.275N_AN_AN_A
39H17844N_AN_A1.525N_AN_AN_A
40H281450N_AN_A1.235N_AN_AN_A
41H291450N_AN_A1.485N_AN_AN_A
42H201046N_AN_A1.275N_AN_AN_A
43H211046N_AN_A1.525N_AN_AN_A
44H18945N_AN_A1.345N_AN_AN_A
45H19945N_AN_A1.595N_AN_AN_A
46H221147N_AN_A1.775N_AN_AN_A
47H231147N_AN_A2.025N_AN_AN_A
48H9541N_AN_A1.16N_AN_AN_A
49H10541N_AN_A1.16N_AN_AN_A
50H11541N_AN_A1.16N_AN_AN_A
51H1136N_AN_A4.81N_AN_AN_A
52H2237N_AN_A2.0N_AN_AN_A
53H6440N_AN_A1.16N_AN_AN_A
54H7440N_AN_A1.16N_AN_AN_A
55H8440N_AN_A1.16N_AN_AN_A
56H3339N_AN_A2.09N_AN_AN_A
57H4339N_AN_A2.09N_AN_AN_A
58H5339N_AN_A2.09N_AN_AN_A

Mass Spectra related

C12N14 Mass data:334.250794958
C13N14 Mass data:355.321246552
C12N15 Mass data:334.250794958
C13N15 Mass data:355.321246552

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: