Standard Compound Records

Database Entry: cq_03073

2D-Structure

3D-Structure

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Basic Information

Name:3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione;5beta-Pregnane-3alpha,21-diol-11,20-dione
Synonyms:3alpha,21-Dihydroxy-5beta-pregnane-11,20-dione;5beta-Pregnane-3alpha,21-diol-11,20-dione;566-03-0;C05478;(3R)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;(3R)-3-hydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one;(3R)-3-hydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Molecular Weight:348.47638
Formula:C21H32O4
CAS:566-03-0
Isomeric SMILES:CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O
Canonical SMILES:CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O
InChI:InChI=1/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14+,15+,16+,19+,20-,21+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:0.06 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:C05478
PubChem SID:7838
PubChem CID:440698
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
1C3523954,57,38,29191958.8N_AN_AN_A
2C3544152,55,47,31141434.9N_AN_AN_A
3C4574452,53,48,40202038.7N_AN_AN_A
4C4382552,42,341717211.5N_AN_AN_A
5C3554254,56,45,32151555.4N_AN_AN_A
6C2473454,46,21,224427.4N_AN_AN_A
7C3534057,46,49,30121237.1N_AN_AN_A
8C2483557,43,23,248832.0N_AN_AN_A
9C1402757,6,7,81120.2N_AN_AN_A
10C2422938,56,11,12101052.4N_AN_AN_A
11O3421382424N_AN_AN_AN_A
12C4564355,42,51,39212141.3N_AN_AN_A
13C2453255,44,17,185526.5N_AN_AN_A
14C2463347,53,19,203327.0N_AN_AN_A
15C2493653,50,25,269937.6N_AN_AN_A
16C2433048,50,13,147732.1N_AN_AN_A
17C3513856,44,37,28161656.9N_AN_AN_A
18C1392656,3,4,52219.4N_AN_AN_A
19C2443145,51,15,166623.1N_AN_AN_A
20C3503749,43,36,27131371.1N_AN_AN_A
21C4372451,41,331818209.5N_AN_AN_A
22O362350,22323N_AN_AN_AN_A
23C2412837,35,9,10111170.1N_AN_AN_A
24O3320372525N_AN_AN_AN_A
25O352241,12222N_AN_AN_AN_A
26H291652N_AN_A2.27N_AN_AN_A
27H311854N_AN_A1.64N_AN_AN_A
28H321955N_AN_A1.47N_AN_AN_A
29H211147N_AN_A1.275N_AN_AN_A
30H221147N_AN_A1.525N_AN_AN_A
31H301753N_AN_A1.41N_AN_AN_A
32H231248N_AN_A1.235N_AN_AN_A
33H241248N_AN_A1.485N_AN_AN_A
34H6440N_AN_A1.16N_AN_AN_A
35H7440N_AN_A1.16N_AN_AN_A
36H8440N_AN_A1.16N_AN_AN_A
37H11642N_AN_A2.015N_AN_AN_A
38H12642N_AN_A2.265N_AN_AN_A
39H17945N_AN_A1.345N_AN_AN_A
40H18945N_AN_A1.595N_AN_AN_A
41H191046N_AN_A1.275N_AN_AN_A
42H201046N_AN_A1.525N_AN_AN_A
43H251349N_AN_A1.425N_AN_AN_A
44H261349N_AN_A1.675N_AN_AN_A
45H13743N_AN_A1.465N_AN_AN_A
46H14743N_AN_A1.715N_AN_AN_A
47H281551N_AN_A2.35N_AN_AN_A
48H3339N_AN_A1.16N_AN_AN_A
49H4339N_AN_A1.16N_AN_AN_A
50H5339N_AN_A1.16N_AN_AN_A
51H15844N_AN_A1.625N_AN_AN_A
52H16844N_AN_A1.875N_AN_AN_A
53H271450N_AN_A3.17N_AN_AN_A
54H9541N_AN_A4.69N_AN_AN_A
55H10541N_AN_A4.69N_AN_AN_A
56H2236N_AN_A4.81N_AN_AN_A
57H1135N_AN_A5.56N_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:bur; cfa; dcin; eath; ebna; ecsi; egma; ehvu; elco; eles; emtr; eosa; epba; epta; etae; evvi; hsa; map; mbo; mmu; mpa; nfa; oih; pha; rno; rso; tth; ath; bta; dfru; dre; dtni; gme; ko; mav; msm; ptr; reh; ssc; xac; xcb; xcc; xcv; xfa; xft; xla; gga; mbb; sen; spu
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug