Standard Compound Records

Database Entry: cq_02218

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:11alpha-Hydroxyprogesterone
Synonyms:11alpha-Hydroxyprogesterone;11-alpha-Hydroxypregn-4-ene-3,20-dione;80-75-1;EINECS 201-306-9;NSC 3350;Pregn-4-ene-3,20-dione, 11-hydroxy-, (11alpha)- (9CI);Pregn-4-ene-3,20-dione, 11alpha-hydroxy- (8CI);Progesterone, 11alpha-hydroxy-;U 0384;(8R,9S,10S,11R,13S,14R,17R)-17-acetyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10S,11R,13S,14R,17R)-17-ethanoyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;HMDB00920;
Molecular Weight:330.4611
Formula:C21H30O3
CAS:80-75-1
Isomeric SMILES:CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C
Canonical SMILES:CC(=O)C1CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C
InChI:InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21+/m0/s1
Experimental Water Solubility:0.05 mg/mL [YALKOWSKY,SH & VALVANI,SC (1980)]
Predicted Water Solubility:0.0355 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.65 [Predicted by ALOGPS]; 2.7 [Predicted by PubChem via XLOGP]; 2.13 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C03747
PubChem SID:669640
PubChem CID:92730
ChemIDplus:000080751
CHEBI:16076
HMDB:|HMDB00920|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|11_alpha_hydroxyprogesterone|

NMR related

MMCD Experimental_NMR: expnmr_00552 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00920||

HMDB_EXPERIMENTAL_HSQC: HMDB00920||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C2412835,46,12,138834.1N_AN_AN_A
2C4352241,31,341414199.0N_AN_AN_A
3O3118352323N_AN_AN_AN_A
4C3342135,37,21010124.0N_AN_AN_A
5C4372434,42,531313170.0N_AN_AN_A
6C2422937,44,14,154432.5N_AN_AN_A
7C2443142,50,18,195531.9N_AN_AN_A
8C3503744,51,52,28151529.2N_AN_AN_A
9C3513850,45,54,29171756.0N_AN_AN_A
10C2453251,43,20,217726.8N_AN_AN_A
11C2433045,49,16,176623.4N_AN_AN_A
12C3493643,36,54,27161663.9N_AN_AN_A
13C4362349,32,381212209.5N_AN_AN_A
14O3219362222N_AN_AN_AN_A
15C1382536,3,4,51129.3N_AN_AN_A
16C4544151,49,40,47212135.7N_AN_AN_A
17C1402754,9,10,113320.2N_AN_AN_A
18C2473454,48,24,25111145.9N_AN_AN_A
19C3483547,33,52,26181866.3N_AN_AN_A
20O332048,12424N_AN_AN_AN_A
21C3523950,48,53,30191958.9N_AN_AN_A
22C4534037,52,39,46202031.0N_AN_AN_A
23C1392653,6,7,82223.2N_AN_AN_A
24C2463341,53,22,239935.5N_AN_AN_A
25H301752N_AN_A1.52N_AN_AN_A
26H281550N_AN_A1.41N_AN_AN_A
27H291651N_AN_A1.4N_AN_AN_A
28H12641N_AN_A2.89N_AN_AN_A
29H13641N_AN_A2.99N_AN_AN_A
30H14742N_AN_A1.91N_AN_AN_A
31H15742N_AN_A2.01N_AN_AN_A
32H18944N_AN_A1.165N_AN_AN_A
33H19944N_AN_A1.415N_AN_AN_A
34H201045N_AN_A1.345N_AN_AN_A
35H211045N_AN_A1.595N_AN_AN_A
36H16843N_AN_A1.625N_AN_AN_A
37H17843N_AN_A1.875N_AN_AN_A
38H271449N_AN_A2.35N_AN_AN_A
39H3338N_AN_A2.09N_AN_AN_A
40H4338N_AN_A2.09N_AN_AN_A
41H5338N_AN_A2.09N_AN_AN_A
42H9540N_AN_A1.16N_AN_AN_A
43H10540N_AN_A1.16N_AN_AN_A
44H11540N_AN_A1.16N_AN_AN_A
45H241247N_AN_A1.385N_AN_AN_A
46H251247N_AN_A1.635N_AN_AN_A
47H261348N_AN_A3.16N_AN_AN_A
48H6439N_AN_A1.26N_AN_AN_A
49H7439N_AN_A1.26N_AN_AN_A
50H8439N_AN_A1.26N_AN_AN_A
51H221146N_AN_A1.235N_AN_AN_A
52H231146N_AN_A1.485N_AN_AN_A
53H2234N_AN_A5.85N_AN_AN_A
54H1133N_AN_A4.81N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00920||

C12N14 Mass data:330.219494829
C13N14 Mass data:351.289946423
C12N15 Mass data:330.219494829
C13N15 Mass data:351.289946423

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko
Location:Fridge C UW Box 3 I1
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:|cq_03086|
Comments: drug