Standard Compound Records

Database Entry: cq_04114

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Fludrocortisone
Synonyms:Fludrocortisone;127-31-1;4-08-00-03427 (Beilstein Handbook Reference);9 alpha FF;9-AF;9-AFH;9-Fluoro-11-beta,17,21-trihydroxypregn-4-ene-3,20-dione;9-Fluoro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione;9-alpha-Fludrocortisone;9-alpha-Fluoro-17-hydroxycorticosterone;9-alpha-Fluorocortisol;9-alpha-Fluorohydrocortisone;9alpha-Fludrocortisone;9alpha-Fluoro-11beta,17alpha,21-trihydroxy-4-pregnene-3,20-dione;9alpha-Fluoro-17-hydroxycorticosterone;9alpha-Fluoro-hydrocortisone;9alpha-Fluorocortisol;Alflorone;Astonin-H;BRN 3014278;Corticosterone, 9-fluoro-17-hydroxy-;Cortisol, 9-fluoro-;EINECS 204-833-2;F-COL;F-Cortef;FLUDROCORTISONE;Florinef;Fludrocortisona [INN-Spanish];Fludrocortisonum [INN-Latin];Fludrocortone;Fludrone;Fludronef;Fluodrocortisone;Fluohydrisone;Fluohydrocortisone;Fluorocortisol;Fluorocortisone;HSDB 3332;NSC 11318;Pregn-4-ene-3,20-dione, 9-fluoro-11,17,21-trihydroxy-, (11beta)-;Pregn-4-ene-3,20-dione, 9-fluoro-11-beta,17,21-trihydroxy-;Pregn-4-ene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy-;Pregn-4-ene-3,20-dione, 9-fluoro-11beta,17,21-trihydroxy- (8CI);StC 1400;U 5963;(8R,9S,10R,11R,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,11R,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyethanoyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one;(8R,9S,10R,11R,13S,14R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxo-ethyl)-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
Molecular Weight:380.4503632
Formula:C21H29FO5
CAS:127-31-1
Isomeric SMILES:C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)F
Canonical SMILES:CC12CCC(=O)C=C1CCC3C2(C(CC4(C3CCC4(C(=O)CO)O)C)O)F
InChI:InChI=1/C21H29FO5/c1-18-7-5-13(24)9-12(18)3-4-15-14-6-8-20(27,17(26)11-23)19(14,2)10-16(25)21(15,18)22/h9,14-16,23,25,27H,3-8,10-11H2,1-2H3/t14-,15-,16-,18-,19-,20-,21-/m0/s1
Experimental Water Solubility:140 mg/L [MERCK INDEX (1996)]
Predicted Water Solubility:0.22 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.67 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.35 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C07004
PubChem SID:173447
PubChem CID:31378
ChemIDplus:000127311
CHEBI:
HMDB:
PDB Component ID:|ZK5|
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
1C4564454,52,49,41191944.7N_AN_AN_A
2C4534155,51,50,30212199.9N_AN_AN_A
3C4554353,39,48,40181843.3N_AN_AN_A
4C3513953,52,45,28151538.6N_AN_AN_A
5C4544256,38,47,35202089.4N_AN_AN_A
6C3524056,51,46,29141443.0N_AN_AN_A
7C4392755,36,441212170.0N_AN_AN_A
8C3503853,49,34,27161670.7N_AN_AN_A
9C2493756,50,25,26101032.9N_AN_AN_A
10C3362439,37,499124.0N_AN_AN_A
11C4382654,32,421717211.0N_AN_AN_A
12C2473554,46,21,228830.2N_AN_AN_A
13C2463452,47,19,206620.6N_AN_AN_A
14C2453351,44,17,184425.1N_AN_AN_A
15C2483655,43,23,247728.7N_AN_AN_A
16C2443239,45,15,163332.5N_AN_AN_A
17C4372536,31,431313199.0N_AN_AN_A
18F3018532222N_AN_AN_AN_A
19O3220382626N_AN_AN_AN_A
20O3119372424N_AN_AN_AN_A
21O352354,32727N_AN_AN_AN_A
22C1412956,8,9,102214.0N_AN_AN_A
23C2433148,37,13,145534.1N_AN_AN_A
24O342250,22525N_AN_AN_AN_A
25C1402855,5,6,71116.4N_AN_AN_A
26C2423038,33,11,12111163.9N_AN_AN_A
27O332142,12323N_AN_AN_AN_A
28H281651N_AN_A1.68N_AN_AN_A
29H291752N_AN_A1.4N_AN_AN_A
30H271550N_AN_A3.43N_AN_AN_A
31H251449N_AN_A1.385N_AN_AN_A
32H261449N_AN_A1.635N_AN_AN_A
33H211247N_AN_A1.775N_AN_AN_A
34H221247N_AN_A2.025N_AN_AN_A
35H191146N_AN_A1.345N_AN_AN_A
36H201146N_AN_A1.595N_AN_AN_A
37H171045N_AN_A1.165N_AN_AN_A
38H181045N_AN_A1.415N_AN_AN_A
39H231348N_AN_A1.235N_AN_AN_A
40H241348N_AN_A1.485N_AN_AN_A
41H15944N_AN_A1.91N_AN_AN_A
42H16944N_AN_A2.01N_AN_AN_A
43H8641N_AN_A1.16N_AN_AN_A
44H9641N_AN_A1.16N_AN_AN_A
45H10641N_AN_A1.16N_AN_AN_A
46H13843N_AN_A2.89N_AN_AN_A
47H14843N_AN_A2.99N_AN_AN_A
48H5540N_AN_A1.26N_AN_AN_A
49H6540N_AN_A1.26N_AN_AN_A
50H7540N_AN_A1.26N_AN_AN_A
51H11742N_AN_A4.69N_AN_AN_A
52H12742N_AN_A4.69N_AN_AN_A
53H4436N_AN_A5.85N_AN_AN_A
54H3335N_AN_A2.0N_AN_AN_A
55H2234N_AN_A4.81N_AN_AN_A
56H1133N_AN_A5.56N_AN_AN_A

Mass Spectra related

C12N14 Mass data:380.199902241
C13N14 Mass data:401.270353835
C12N15 Mass data:380.199902241
C13N15 Mass data:401.270353835

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: drug