Standard Compound Records

Database Entry: cq_00291

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Progesterone;4-Pregnene-3,20-dione
Synonyms:Progesterone;4-Pregnene-3,20-dione;17alpha-Hydroxy-6alpha-methylpregn-4-ene-3,20-dione;17alpha-Progesterone;257630-50-5;3,20-Pregnene-4;57-83-0;6alpha-Methylpregn-4-en-17alpha-ol-3,20-dione;753497-20-0;8012-32-6;8023-13-0;AI3-51682;Agolutin;Bio-luton;CCRIS 533;Corlutin;Corlutina;Corluvite;Corporin;Corpus luteum hormone;Crinone;Crinone progesterone gel;Cyclogest;Cyclogesterin;EINECS 200-350-6;Flavolutan;Fologenon;Gesterol;Gesterol 100;Gesterol 50;Gestone;Gestormone;Gestron;Glanducorpin;Gynlutin;Gynoluton;Gynolutone;HSDB 3389;Hormoflaveine;Hormoluton;Lingusorbs;Lipo-Lutin;Lucorteum;Lucorteum Sol;Luteal hormone;Luteinique;Luteocrin normale;Luteodyn;Luteogan;Luteohormone;Luteol;Luteol (VAN);Luteopur;Luteosan;Luteostab;Luteovis;Lutex;Lutidon;Lutin;Lutociclina;Lutocyclin;Lutocyclin M;Lutocylin;Lutoform;Lutogyl;Lutren;Lutromone;Membrettes;Methylpregnone;NSC 64377;NSC-9704;Nalutron;PROGESTERONE;Percutacrine Luteinique;Piaponon;Pregn-4-ene-3,20-dione;Pregn-4-ene-3,20-dione, 17alpha-hydroxy-6alpha-methyl-;Pregnene-3,20-dione;Pregnenedione;Primolut;Prochieve;Progekan;Progestasert;Progesterol;Progesterona [INN-Spanish];Progesterone [BAN:INN:JAN];Progesterone [Progestins];Progesteronum;Progesteronum [INN-Latin];Progestin;Progestone;Progestosol;Progestron;Progestronol;Projestaject;Prolets;Prolidon;Proluton;Prolutone;Prometrium;Protormone;Syngesterone;Syngestrets;Synovex S;Syntolutan;Utrogestan;delta(sup 4)-Pregnene-3,20-dione;(8S,9R,10S,13S,14R,17R)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8S,9R,10S,13S,14R,17R)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;17a-Progesterone;4-Pregnen-3,20-dione;Amen;CIDR;Colprosterone;Curretab;Cycrin;D4-Pregnene-3,20-dione;Delalutin;Depo-Provera;Depo-Subq Provera 104;Duraprogen;Estima;Gestiron;Hydroxyprogesterone Caproate;Lugesteron;Luteine;Luteum;Lutocuclin M;Lutocylol;MPA;Medroxyprogesterone Acetate;Percutacrine;Pranone;Pregn-4-en-3,20-dione;Prempro/Premphase;Progeffik;Progestan;Progestogel;Progestol;Progeston;Prolutin;Prontogest;Provera;Thiuram E;Thiuranide;U 3672;Utrogest;Vitarrine;beta-Progesterone;(8S,9S,10R,13R,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Molecular Weight:314.4617
Formula:C21H30O2
CAS:257630-50-5;57-83-0;753497-20-0;8012-32-6;8023-13-0
Isomeric SMILES:CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
Canonical SMILES:CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChI:InChI=1/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1
Experimental Water Solubility:9 mg/mL [HMP experimental]; 0.00881 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.00535 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):3.87 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):3.58 [Predicted by ALOGPS]; 3.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00410
PubChem SID:148842
PubChem CID:5994
ChemIDplus:000057830
CHEBI:17026
HMDB:|HMDB01830|
PDB Component ID:|STR|
MetaCyc ID:|CPD-272|
UM-BBD ID:
BMRB ID:|progesterone|

NMR related

MMCD Experimental_NMR: expnmr_00507 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01830||

HMDB_EXPERIMENTAL_HSQC: HMDB01830||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4533951,47,48,39212141.9N_AN_AN_A
2C3513753,49,45,30181855.7N_AN_AN_A
3C3493551,43,50,28161635.4N_AN_AN_A
4C2432949,41,17,185531.6N_AN_AN_A
5C2412743,36,13,144432.5N_AN_AN_A
6C4362241,52,331414170.0N_AN_AN_A
7C4523836,50,44,38202037.2N_AN_AN_A
8C3503649,52,46,29191950.5N_AN_AN_A
9C2463250,47,23,249922.4N_AN_AN_A
10C2473353,46,25,26111136.4N_AN_AN_A
11C2443052,40,19,20101035.2N_AN_AN_A
12C2402644,34,11,128834.1N_AN_AN_A
13C4342040,31,331515199.0N_AN_AN_A
14O3117342323N_AN_AN_AN_A
15C3331936,34,11212124.0N_AN_AN_A
16C2453151,42,21,227726.8N_AN_AN_A
17C2422845,48,15,166623.4N_AN_AN_A
18C3483453,42,35,27171763.6N_AN_AN_A
19C4352148,32,371313209.5N_AN_AN_A
20C1392553,8,9,103319.9N_AN_AN_A
21H281449N_AN_A1.41N_AN_AN_A
22H291550N_AN_A1.44N_AN_AN_A
23H301651N_AN_A1.4N_AN_AN_A
24C1382452,5,6,72222.9N_AN_AN_A
25O3218352222N_AN_AN_AN_A
26C1372335,2,3,41129.3N_AN_AN_A
27H17843N_AN_A1.165N_AN_AN_A
28H18843N_AN_A1.415N_AN_AN_A
29H13641N_AN_A1.91N_AN_AN_A
30H14641N_AN_A2.01N_AN_AN_A
31H231146N_AN_A1.275N_AN_AN_A
32H241146N_AN_A1.525N_AN_AN_A
33H251247N_AN_A1.235N_AN_AN_A
34H261247N_AN_A1.485N_AN_AN_A
35H19944N_AN_A1.235N_AN_AN_A
36H20944N_AN_A1.485N_AN_AN_A
37H11540N_AN_A2.89N_AN_AN_A
38H12540N_AN_A2.99N_AN_AN_A
39H211045N_AN_A1.345N_AN_AN_A
40H221045N_AN_A1.595N_AN_AN_A
41H15742N_AN_A1.625N_AN_AN_A
42H16742N_AN_A1.875N_AN_AN_A
43H271348N_AN_A2.35N_AN_AN_A
44H8439N_AN_A1.16N_AN_AN_A
45H9439N_AN_A1.16N_AN_AN_A
46H10439N_AN_A1.16N_AN_AN_A
47H5338N_AN_A1.26N_AN_AN_A
48H6338N_AN_A1.26N_AN_AN_A
49H7338N_AN_A1.26N_AN_AN_A
50H2237N_AN_A2.09N_AN_AN_A
51H3237N_AN_A2.09N_AN_AN_A
52H4237N_AN_A2.09N_AN_AN_A
53H1133N_AN_A5.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01830||

C12N14 Mass data:314.224580207
C13N14 Mass data:335.295031801
C12N15 Mass data:314.224580207
C13N15 Mass data:335.295031801

Miscellanea

Order_Status:DONE
Organism:ava; cal; dcgr; dcin; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dsba; dsmi; dspd; dyli; eath; ecsi; egma; egra; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; gga; hsa; map; mmu; noc; nwi; oih; rba; rno; ssc; tbd; bta; cch; dre; dtni; emte; espu; ko; mav; msm; ptr; reh; rha; rru; xla; afm; cfa; pic; sen; spu
Location:Fridge C UW Box 1 C3
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc
Similar Structure:|cq_02116|
Comments: drug