Standard Compound Records

Database Entry: cq_00374

2D-Structure

3D-Structure

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Basic Information

Name:Androsterone;3alpha-Hydroxy-5alpha-androstan-17-one
Synonyms:Androsterone;3alpha-Hydroxy-5alpha-androstan-17-one;3-Epihydroxyetioallocholan-17-one;3-alpha-Hydroxy-17-androstanone;3-alpha-Hydroxy-5-alpha-androstan-17-one;3-alpha-Hydroxyetioallocholan-17-one;3alpha-Hydroxy-17-androstanone;3alpha-Hydroxyetioallocholan-17-one;4-08-00-00642 (Beilstein Handbook Reference);5-alpha-Androstan-17-one, 3-alpha-hydroxy-;5-alpha-Androstan-3-alpha-ol-17-one;53-41-8;5alpha-Androstan-17-one, 3alpha-hydroxy-;5alpha-Androstane-3alpha-ol-17-one;5alpha-Androsterone;ANDROSTERONE;Androkinine;Androstan-17-one, 3-hydroxy-, (3-alpha,5-alpha)-;Androstan-17-one, 3-hydroxy-, (3alpha,5alpha)-;Androstanon-3-alpha-ol-17-one;Androtine;Atromide ICI;BRN 2217626;Caswell No. 051G;EINECS 200-173-4;EPA Pesticide Chemical Code 126501;NSC 9898;U 6036;(3R,5R,8S,9R,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;HMDB00031;;(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one;(3alpha,5alpha)-3-hydroxy-Androstan-17-one;3-Hydroxyandrostan-17-one;3-alpha-Hydroxy-5-alpha-androstane-17-one;3-alpha-hydroxy-5alpha-Androstan-17-one;3-hydroxy-(3-alpha,5-alpha)-Androstan-17-one;3a-Hydroxyetioallocholan-17-one;5-alpha-Androstane-3alpha-ol-17-one;5-alpha-Androsterone;5a-Androstan-3a-ol-17-one;5a-Androstane-3a-ol-17-one;5a-Androsterone;cis-Androsterone
Molecular Weight:290.4403
Formula:C19H30O2
CAS:53-41-8
Isomeric SMILES:C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
Canonical SMILES:CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
InChI:InChI=1/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1
Experimental Water Solubility:0.012 mg/mL at 23 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.00641 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.69 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.71 [Predicted by ALOGPS]; 4.3 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00523
PubChem SID:148682
PubChem CID:5879
ChemIDplus:000053418
CHEBI:16032
HMDB:|HMDB00031|
PDB Component ID:
MetaCyc ID:|ANDROSTERONE|
UM-BBD ID:
BMRB ID:|androsterone|

NMR related

MMCD Experimental_NMR: expnmr_00566 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00031||

HMDB_EXPERIMENTAL_HSQC: HMDB00031||

HMDB_PREDICTED_HNMR: HMDB00031 ||

HMDB_PREDICTED_CNMR: HMDB00031 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2372445,44,10,117732.4N_AN_AN_A
2C3453237,43,32,26131371.1N_AN_AN_A
3C2433045,46,22,23111137.9N_AN_AN_A
4C2443137,51,24,259932.5N_AN_AN_A
5C3463343,39,51,27121237.6N_AN_AN_A
6C2392646,40,14,153327.3N_AN_AN_A
7C2402739,47,16,174427.3N_AN_AN_A
8C4513844,46,49,35181845.0N_AN_AN_A
9C3473440,49,48,28141437.6N_AN_AN_A
10C2422941,50,20,21101033.7N_AN_AN_A
11C2412842,49,18,198821.8N_AN_AN_A
12C3493651,47,41,30161652.0N_AN_AN_A
13C4503742,48,33,34191948.1N_AN_AN_A
14C3483547,50,38,29151551.1N_AN_AN_A
15C2382548,36,12,135521.7N_AN_AN_A
16C2362338,33,8,96635.7N_AN_AN_A
17C4332050,36,311717220.0N_AN_AN_A
18O321945,12020N_AN_AN_AN_A
19C1352251,5,6,71120.7N_AN_AN_A
20H281547N_AN_A1.41N_AN_AN_A
21C1342150,2,3,42218.7N_AN_AN_A
22H301749N_AN_A1.4N_AN_AN_A
23H291648N_AN_A1.63N_AN_AN_A
24H271446N_AN_A1.41N_AN_AN_A
25O3118332121N_AN_AN_AN_A
26H10537N_AN_A1.465N_AN_AN_A
27H11537N_AN_A1.715N_AN_AN_A
28H261345N_AN_A3.17N_AN_AN_A
29H221143N_AN_A1.425N_AN_AN_A
30H231143N_AN_A1.675N_AN_AN_A
31H241244N_AN_A1.235N_AN_AN_A
32H251244N_AN_A1.485N_AN_AN_A
33H14739N_AN_A1.275N_AN_AN_A
34H15739N_AN_A1.525N_AN_AN_A
35H16840N_AN_A1.275N_AN_AN_A
36H17840N_AN_A1.525N_AN_AN_A
37H201042N_AN_A1.515N_AN_AN_A
38H211042N_AN_A1.765N_AN_AN_A
39H18941N_AN_A1.275N_AN_AN_A
40H19941N_AN_A1.525N_AN_AN_A
41H12638N_AN_A1.855N_AN_AN_A
42H13638N_AN_A2.105N_AN_AN_A
43H8436N_AN_A2.01N_AN_AN_A
44H9436N_AN_A2.11N_AN_AN_A
45H5335N_AN_A1.16N_AN_AN_A
46H6335N_AN_A1.16N_AN_AN_A
47H7335N_AN_A1.16N_AN_AN_A
48H2234N_AN_A1.26N_AN_AN_A
49H3234N_AN_A1.26N_AN_AN_A
50H4234N_AN_A1.26N_AN_AN_A
51H1132N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00031||

C12N14 Mass data:290.224580207
C13N14 Mass data:309.288322125
C12N15 Mass data:290.224580207
C13N15 Mass data:309.288322125

Miscellanea

Order_Status:DONE
Organism:bcz; bur; cel; daga; dame; dbmo; dcbr; ddpo; dfru; dme; dmgr; dncr; dtni; eath; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; epta; esbi; esof; estu; etae; evvi; ezma; hsa; map; mmu; pha; rno; rso; bta; dre; emte; espu; fal; ko; ptr; reh; xac; xcb; xcc; xcv; xfa; xft; bbt; cfa; dcin; gga; sen; spu
Location:Fridge C UW Box 1 E5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_04593||cq_17482||cq_02538|
Comments: drug