Standard Compound Records

Database Entry: cq_17055

2D-Structure

3D-Structure

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Basic Information

Name:5alpha-Pregn-2-en-20-one
Synonyms:5alpha-Pregn-2-en-20-one
Molecular Weight:300.47818
Formula:C21H32O
CAS:
Isomeric SMILES:[H]C1=C([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C1([H])[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@@]([H])(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]34[H]
Canonical SMILES:
InChI:InChI=1/C21H32O/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3/h4-5,15-19H,6-13H2,1-3H3/t15-,16+,17-,18+,19+,20+,21-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):5.66 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C15420
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
1C3503651,52,45,30161635.4N_AN_AN_A
2C3513750,53,46,31191952.7N_AN_AN_A
3C3523850,54,43,32181855.6N_AN_AN_A
4C2453150,44,22,238828.0N_AN_AN_A
5C4533951,49,41,38202048.3N_AN_AN_A
6C2463251,47,24,25111122.4N_AN_AN_A
7C4544052,48,47,39212141.9N_AN_AN_A
8C2432952,42,18,19101026.8N_AN_AN_A
9C2443045,49,20,217727.1N_AN_AN_A
10C3493553,40,44,29151550.6N_AN_AN_A
11C2412753,35,14,15121239.6N_AN_AN_A
12C1382453,6,7,82220.8N_AN_AN_A
13C2473346,54,26,27131336.3N_AN_AN_A
14C3483454,36,42,28171763.6N_AN_AN_A
15C2422843,48,16,179923.4N_AN_AN_A
16C2402649,34,12,136628.9N_AN_AN_A
17C3352141,34,255126.0N_AN_AN_A
18C4362248,37,331414209.5N_AN_AN_A
19C3342040,35,144126.0N_AN_AN_A
20C1372336,3,4,51129.3N_AN_AN_A
21H301650N_AN_A1.41N_AN_AN_A
22H311751N_AN_A1.4N_AN_AN_A
23H321852N_AN_A1.4N_AN_AN_A
24C1392554,9,10,113319.9N_AN_AN_A
25O3319362222N_AN_AN_AN_A
26H291549N_AN_A1.45N_AN_AN_A
27H221145N_AN_A1.275N_AN_AN_A
28H231145N_AN_A1.525N_AN_AN_A
29H241246N_AN_A1.275N_AN_AN_A
30H251246N_AN_A1.525N_AN_AN_A
31H18943N_AN_A1.345N_AN_AN_A
32H19943N_AN_A1.595N_AN_AN_A
33H201044N_AN_A1.275N_AN_AN_A
34H211044N_AN_A1.525N_AN_AN_A
35H14741N_AN_A1.755N_AN_AN_A
36H15741N_AN_A2.005N_AN_AN_A
37H6438N_AN_A1.16N_AN_AN_A
38H7438N_AN_A1.16N_AN_AN_A
39H8438N_AN_A1.16N_AN_AN_A
40H261347N_AN_A1.235N_AN_AN_A
41H271347N_AN_A1.485N_AN_AN_A
42H281448N_AN_A2.35N_AN_AN_A
43H16842N_AN_A1.625N_AN_AN_A
44H17842N_AN_A1.875N_AN_AN_A
45H12640N_AN_A1.795N_AN_AN_A
46H13640N_AN_A2.045N_AN_AN_A
47H2235N_AN_A5.59N_AN_AN_A
48H1134N_AN_A5.59N_AN_AN_A
49H3337N_AN_A2.09N_AN_AN_A
50H4337N_AN_A2.09N_AN_AN_A
51H5337N_AN_A2.09N_AN_AN_A
52H9539N_AN_A1.16N_AN_AN_A
53H10539N_AN_A1.16N_AN_AN_A
54H11539N_AN_A1.16N_AN_AN_A

Mass Spectra related

C12N14 Mass data:300.245315649
C13N14 Mass data:321.315767243
C12N15 Mass data:300.245315649
C13N15 Mass data:321.315767243

Miscellanea

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