Standard Compound Records

Database Entry: cq_03066

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione;5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione
Synonyms:11beta,17alpha,21-Trihydroxy-5beta-pregnane-3,20-dione;5beta-Pregnane-11beta,17alpha,21-triol-3,20-dione;11,17,21-Trihydroxypregnane-3,20-dione (5bet,11beta)-;11-beta,17,21-Trihydroxy-5-beta-pregnane-3,20-dione;1482-50-4;5-beta-Dihydrocortisol;5-beta-Pregnane-3,20-dione, 11-beta,17,21-trihydroxy-;Dihydrocortisol;Pregnane-3,20-dione, 11,17,21-trihydroxy-, (5beta,11beta)- (9CI);(5S,8R,9S,10S,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,11R,13S,14R,17R)-11,17-dihydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one;(5R,8S,9S,10S,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular Weight:364.47578
Formula:C21H32O5
CAS:1482-50-4
Isomeric SMILES:C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
Canonical SMILES:CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
InChI:InChI=1/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12,14-16,18,22,24,26H,3-11H2,1-2H3/t12-,14+,15+,16+,18-,19+,20+,21+/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.13mg/mL predicted by ACD; 0.214 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.80 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05471
PubChem SID:742310
PubChem CID:164838
ChemIDplus:001482504
CHEBI:
HMDB:|HMDB03259|
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
1C3544153,58,47,31151549.7N_AN_AN_A
2C3534054,55,46,30141429.4N_AN_AN_A
3C4584554,56,50,41202044.7N_AN_AN_A
4C2473454,49,20,216620.6N_AN_AN_A
5C3554253,57,51,32181859.5N_AN_AN_A
6C2463353,45,18,194427.9N_AN_AN_A
7C4564358,49,39,37212189.4N_AN_AN_A
8C2503758,51,26,27101039.6N_AN_AN_A
9C1412858,7,8,92214.0N_AN_AN_A
10C2493647,56,24,258830.2N_AN_AN_A
11C4574455,52,48,40191938.3N_AN_AN_A
12C3513855,50,36,28161666.5N_AN_AN_A
13C2453246,52,16,173326.5N_AN_AN_A
14C4392656,42,341717211.0N_AN_AN_A
15O372456,32626N_AN_AN_AN_A
16C3523957,45,44,29121244.5N_AN_AN_A
17C2483557,43,22,237737.4N_AN_AN_A
18C1402757,4,5,61120.7N_AN_AN_A
19O362351,22424N_AN_AN_AN_A
20C2422939,35,10,11111163.9N_AN_AN_A
21O3421392525N_AN_AN_AN_A
22C2443152,38,14,159944.6N_AN_AN_A
23C2433048,38,12,135539.1N_AN_AN_A
24O352242,12222N_AN_AN_AN_A
25C4382544,43,331313211.0N_AN_AN_A
26O3320382323N_AN_AN_AN_A
27H311854N_AN_A1.4N_AN_AN_A
28H301753N_AN_A1.41N_AN_AN_A
29H321955N_AN_A1.48N_AN_AN_A
30H291652N_AN_A1.64N_AN_AN_A
31H201147N_AN_A1.345N_AN_AN_A
32H211147N_AN_A1.595N_AN_AN_A
33H181046N_AN_A1.275N_AN_AN_A
34H191046N_AN_A1.525N_AN_AN_A
35H261450N_AN_A1.385N_AN_AN_A
36H271450N_AN_A1.635N_AN_AN_A
37H7541N_AN_A1.16N_AN_AN_A
38H8541N_AN_A1.16N_AN_AN_A
39H9541N_AN_A1.16N_AN_AN_A
40H241349N_AN_A1.775N_AN_AN_A
41H251349N_AN_A2.025N_AN_AN_A
42H281551N_AN_A3.16N_AN_AN_A
43H16945N_AN_A1.275N_AN_AN_A
44H17945N_AN_A1.525N_AN_AN_A
45H221248N_AN_A1.595N_AN_AN_A
46H231248N_AN_A1.845N_AN_AN_A
47H4440N_AN_A1.16N_AN_AN_A
48H5440N_AN_A1.16N_AN_AN_A
49H6440N_AN_A1.16N_AN_AN_A
50H10642N_AN_A4.69N_AN_AN_A
51H11642N_AN_A4.69N_AN_AN_A
52H14844N_AN_A2.055N_AN_AN_A
53H15844N_AN_A2.305N_AN_AN_A
54H12743N_AN_A2.17N_AN_AN_A
55H13743N_AN_A2.27N_AN_AN_A
56H3337N_AN_A2.0N_AN_AN_A
57H2236N_AN_A4.81N_AN_AN_A
58H1135N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:364.224974138
C13N14 Mass data:385.295425731
C12N15 Mass data:364.224974138
C13N15 Mass data:385.295425731

Miscellanea

Order_Status:DONE
Organism:hsa; map; pha; rso; ko; reh; xac; xcb; xcc; xcv; xfa; xft
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: drug