Standard Compound Records

Database Entry: cq_02951

2D-Structure

3D-Structure

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Basic Information

Name:Adrenosterone
Synonyms:Adrenosterone;382-45-6;C05285;(8S,9R,10S,13S,14R)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11,17-trione
Molecular Weight:300.39206
Formula:C19H24O3
CAS:382-45-6
Isomeric SMILES:C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C
Canonical SMILES:CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4=O)C
InChI:InChI=1/C19H24O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,17H,3-8,10H2,1-2H3/t13-,14-,17+,18-,19-/m0/s1
Experimental Water Solubility:98.5 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.05 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.41 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C05285
PubChem SID:7672
PubChem CID:223997
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|adrenosterone|

NMR related

MMCD Experimental_NMR: expnmr_00545 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3423146,43,30,22171762.0N_AN_AN_A
2C4463542,32,41,34181834.6N_AN_AN_A
3C3433242,44,40,23131336.8N_AN_AN_A
4C4301942,38,261515211.5N_AN_AN_A
5C4322146,37,281111170.0N_AN_AN_A
6C2413046,35,20,218834.7N_AN_AN_A
7C1342346,5,6,71122.4N_AN_AN_A
8C3443343,45,39,24141449.6N_AN_AN_A
9C2402943,37,18,194430.5N_AN_AN_A
10C2382730,45,14,15101048.1N_AN_AN_A
11O2615302121N_AN_AN_AN_A
12C2372632,40,12,133332.2N_AN_AN_A
13C3281732,29,199124.0N_AN_AN_A
14C2352441,29,8,97733.8N_AN_AN_A
15C4453444,38,31,33191949.9N_AN_AN_A
16C2392844,36,16,175521.4N_AN_AN_A
17C4291828,35,251212199.0N_AN_AN_A
18C4312045,36,271616220.0N_AN_AN_A
19C1332245,2,3,42218.2N_AN_AN_A
20C2362539,31,10,116635.1N_AN_AN_A
21O2514292020N_AN_AN_AN_A
22O2716312222N_AN_AN_AN_A
23H221142N_AN_A2.22N_AN_AN_A
24H231243N_AN_A1.77N_AN_AN_A
25H241344N_AN_A1.98N_AN_AN_A
26H201041N_AN_A1.235N_AN_AN_A
27H211041N_AN_A1.485N_AN_AN_A
28H5334N_AN_A1.26N_AN_AN_A
29H6334N_AN_A1.26N_AN_AN_A
30H7334N_AN_A1.26N_AN_AN_A
31H18940N_AN_A1.165N_AN_AN_A
32H19940N_AN_A1.415N_AN_AN_A
33H14738N_AN_A2.295N_AN_AN_A
34H15738N_AN_A2.545N_AN_AN_A
35H12637N_AN_A1.91N_AN_AN_A
36H13637N_AN_A2.01N_AN_AN_A
37H8435N_AN_A2.89N_AN_AN_A
38H9435N_AN_A2.99N_AN_AN_A
39H16839N_AN_A1.855N_AN_AN_A
40H17839N_AN_A2.105N_AN_AN_A
41H2233N_AN_A1.26N_AN_AN_A
42H3233N_AN_A1.26N_AN_AN_A
43H4233N_AN_A1.26N_AN_AN_A
44H10536N_AN_A2.01N_AN_AN_A
45H11536N_AN_A2.11N_AN_AN_A
46H1128N_AN_A5.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:300.172544637
C13N14 Mass data:319.236286555
C12N15 Mass data:300.172544637
C13N15 Mass data:319.236286555

Miscellanea

Order_Status:DONE
Organism:dcin; eath; ebna; egma; ehvu; eles; epta; etae; evvi; hsa; map; mmu; rno; tth; ath; bta; cfa; dfru; dre; dtni; ko; ptr; ssc; xla; gga; spu
Location:Fridge C UW Box 4 A3
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: drug