Standard Compound Records

Database Entry: cq_16268

2D-Structure

3D-Structure

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Basic Information

Name:3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione;17alpha-Hydroxy-11-ketopregnanolone
Synonyms:3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione;17alpha-Hydroxy-11-ketopregnanolone
Molecular Weight:348.47638
Formula:C21H32O4
CAS:641-78-1
Isomeric SMILES:[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3([H])C(=O)C([H])([H])[C@@]4(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(O[H])C(=O)C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]2([H])C1([H])[H]
Canonical SMILES:
InChI:InChI=1/C21H32O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,19+,20+,21+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.03 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.56 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14598
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
1C2432950,48,14,156632.1N_AN_AN_A
2C3503643,49,35,28141471.1N_AN_AN_A
3C2493550,52,26,27101037.6N_AN_AN_A
4C3523849,56,44,30131337.1N_AN_AN_A
5C4564252,48,51,40191938.7N_AN_AN_A
6C2483456,43,24,258832.0N_AN_AN_A
7C2443052,45,16,174427.0N_AN_AN_A
8C2453144,53,18,195527.4N_AN_AN_A
9C3533945,51,54,31151535.2N_AN_AN_A
10C3513753,56,38,29181858.8N_AN_AN_A
11C3544053,57,46,32161649.2N_AN_AN_A
12C4574354,42,55,41202051.2N_AN_AN_A
13C2422857,38,12,13111146.2N_AN_AN_A
14C4382442,51,341717211.5N_AN_AN_A
15C2463254,47,20,217720.3N_AN_AN_A
16C2473346,55,22,239929.3N_AN_AN_A
17C4554147,57,37,36212194.8N_AN_AN_A
18H291551N_AN_A2.27N_AN_AN_A
19H321854N_AN_A1.47N_AN_AN_A
20H311753N_AN_A1.64N_AN_AN_A
21C1412757,9,10,113313.2N_AN_AN_A
22C4372355,39,331212210.0N_AN_AN_A
23O352150,12323N_AN_AN_AN_A
24H301652N_AN_A1.41N_AN_AN_A
25C1402656,6,7,82220.2N_AN_AN_A
26O3420382424N_AN_AN_AN_A
27O362255,22525N_AN_AN_AN_A
28C1392537,3,4,51123.1N_AN_AN_A
29O3319372222N_AN_AN_AN_A
30H14743N_AN_A1.465N_AN_AN_A
31H15743N_AN_A1.715N_AN_AN_A
32H281450N_AN_A3.17N_AN_AN_A
33H261349N_AN_A1.425N_AN_AN_A
34H271349N_AN_A1.675N_AN_AN_A
35H241248N_AN_A1.235N_AN_AN_A
36H251248N_AN_A1.485N_AN_AN_A
37H16844N_AN_A1.275N_AN_AN_A
38H17844N_AN_A1.525N_AN_AN_A
39H18945N_AN_A1.275N_AN_AN_A
40H19945N_AN_A1.525N_AN_AN_A
41H12642N_AN_A2.015N_AN_AN_A
42H13642N_AN_A2.265N_AN_AN_A
43H201046N_AN_A1.345N_AN_AN_A
44H211046N_AN_A1.595N_AN_AN_A
45H221147N_AN_A1.775N_AN_AN_A
46H231147N_AN_A2.025N_AN_AN_A
47H9541N_AN_A1.16N_AN_AN_A
48H10541N_AN_A1.16N_AN_AN_A
49H11541N_AN_A1.16N_AN_AN_A
50H1135N_AN_A4.81N_AN_AN_A
51H6440N_AN_A1.16N_AN_AN_A
52H7440N_AN_A1.16N_AN_AN_A
53H8440N_AN_A1.16N_AN_AN_A
54H2236N_AN_A2.0N_AN_AN_A
55H3339N_AN_A2.09N_AN_AN_A
56H4339N_AN_A2.09N_AN_AN_A
57H5339N_AN_A2.09N_AN_AN_A

Mass Spectra related

C12N14 Mass data:348.230059516
C13N14 Mass data:369.300511109
C12N15 Mass data:348.230059516
C13N15 Mass data:369.300511109

Miscellanea

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