Standard Compound Records

Database Entry: cq_16350

2D-Structure

3D-Structure

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Basic Information

Name:16-alpha,17-Epoxypregn-4-ene-3,20-dione;16alpha,17alpha-Epoxyprogesterone
Synonyms:16-alpha,17-Epoxypregn-4-ene-3,20-dione;16alpha,17alpha-Epoxyprogesterone
Molecular Weight:328.44522
Formula:C21H28O3
CAS:1097-51-4
Isomeric SMILES:[H]C1=C2C([H])([H])C([H])([H])[C@]3([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]5([H])O[C@@]45C(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])C1=O
Canonical SMILES:
InChI:InChI=1/C21H28O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.07 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14681
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
1C2392633,43,11,126634.1N_AN_AN_A
2C4332039,32,291414199.0N_AN_AN_A
3C3321933,35,11010124.0N_AN_AN_A
4C4352232,51,401313170.0N_AN_AN_A
5C4513835,43,48,37191937.2N_AN_AN_A
6C2433051,39,19,208835.2N_AN_AN_A
7C2402735,41,13,144432.5N_AN_AN_A
8C2412840,47,15,165531.3N_AN_AN_A
9C3473441,48,49,26151537.9N_AN_AN_A
10C3483547,51,42,27161650.2N_AN_AN_A
11C3493647,52,44,28171739.7N_AN_AN_A
12C4523949,45,50,38202044.0N_AN_AN_A
13C2453252,42,23,249932.3N_AN_AN_A
14C2422945,48,17,187722.1N_AN_AN_A
15C2443149,46,21,22111127.5N_AN_AN_A
16C3463344,50,31,25181855.8N_AN_AN_A
17C4503746,52,34,31212176.2N_AN_AN_A
18H271448N_AN_A1.44N_AN_AN_A
19H281549N_AN_A1.4N_AN_AN_A
20H261347N_AN_A1.41N_AN_AN_A
21C1382552,8,9,103315.8N_AN_AN_A
22C4342150,36,301212210.0N_AN_AN_A
23C1372451,5,6,72222.9N_AN_AN_A
24C1362334,2,3,41123.1N_AN_AN_A
25O2916332323N_AN_AN_AN_A
26O3017342222N_AN_AN_AN_A
27O311850,462424N_AN_AN_AN_A
28H11539N_AN_A2.89N_AN_AN_A
29H12539N_AN_A2.99N_AN_AN_A
30H1132N_AN_A5.85N_AN_AN_A
31H19943N_AN_A1.235N_AN_AN_A
32H20943N_AN_A1.485N_AN_AN_A
33H13640N_AN_A1.91N_AN_AN_A
34H14640N_AN_A2.01N_AN_AN_A
35H15741N_AN_A1.165N_AN_AN_A
36H16741N_AN_A1.415N_AN_AN_A
37H231145N_AN_A1.235N_AN_AN_A
38H241145N_AN_A1.485N_AN_AN_A
39H17842N_AN_A1.275N_AN_AN_A
40H18842N_AN_A1.525N_AN_AN_A
41H211044N_AN_A1.55N_AN_AN_A
42H221044N_AN_A1.65N_AN_AN_A
43H251246N_AN_A2.74N_AN_AN_A
44H8438N_AN_A1.16N_AN_AN_A
45H9438N_AN_A1.16N_AN_AN_A
46H10438N_AN_A1.16N_AN_AN_A
47H5337N_AN_A1.26N_AN_AN_A
48H6337N_AN_A1.26N_AN_AN_A
49H7337N_AN_A1.26N_AN_AN_A
50H2236N_AN_A2.09N_AN_AN_A
51H3236N_AN_A2.09N_AN_AN_A
52H4236N_AN_A2.09N_AN_AN_A

Mass Spectra related

C12N14 Mass data:328.203844765
C13N14 Mass data:349.274296359
C12N15 Mass data:328.203844765
C13N15 Mass data:349.274296359

Miscellanea

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