- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione
O=C5\C=C4\C=C/[C@@H]1[C@H](CC[C@]3([C@H]1CC[C@]32OC(=O)CC2)C)[C@@]4(C)CC5 CopyCopied
InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 CopyCopied
UJVLDDZCTMKXJK-WNHSNXHDSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(17a)-17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid g-lactone
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
11614 R.P.
17a-(2-Carboxyethyl)-17b-hydroxy-3-oxoandrosta-4,6-diene Lactone
17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one Lactone
3-(3-Oxo-17b-hydroxy-4,6-androstadien-17a-yl)propionic Acid g-Lactone
6-Dehydrotestosterone-17a-propionic Acid g-Lactone
976-71-6 [RN]
Canrenone; [Spironolactone intermediate]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione, 1,3',4',8,9,10,11,12,13,14,15,16-dodecahydro-10,13-dimethyl-, (8R,9S,10R,13S,14S,17R)-
(1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-6',8'-diene-5,5'-dione
(2'R)-3',4'-Dihydro-5'H-spiro[androst-4,6-diene-17,2'-furan]-3,5'-dione
[976-71-6]
11614 R. P.
11614 R.P
17-Hydroxy-3-oxo-17α-pregna-4,6-diene-21-carboxylic acid γ-lactone
17α-(2-Carboxyethyl)-17β-hydroxyandrosta-4,6-dien-3-one lactone
17α-Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone (8CI)
213-554-5 [EINECS]
5-17-11-00476
5-17-11-00476 (Beilstein Handbook Reference) [Beilstein]
Aldadiene
Aldadiene (VAN)
Canrenona [Spanish] [INN]
Canrenone [USAN]
Canrenone [USAN:INN] [INN] [USAN]
Canrenonum [Latin]
Phanurane
Pregna-4,6-diene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone (17α)-
Spirolactone SC 14266
Spironolactone Imp. F (EP)
BRN 0046602 [DBID]
D03363 [DBID]
NSC 261713 [DBID]
RP 11641 [DBID]
SC 9376 [DBID]
ZINC03881648 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.05 Log Kow (Exper. database match) = 2.68 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.84 (Adapted Stein & Brown method) Melting Pt (deg C): 188.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.88E-008 (Modified Grain method) MP (exp database): 150 deg C Subcooled liquid VP: 3.52E-007 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 36.37 log Kow used: 2.68 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.025242 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.63E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.316E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (exp database) Log Kaw used: -5.405 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.085 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2147 Biowin2 (Non-Linear Model) : 0.0333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9282 (months ) Biowin4 (Primary Survey Model) : 3.1029 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5781 Biowin6 (MITI Non-Linear Model): 0.2318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6081 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.69E-005 Pa (3.52E-007 mm Hg) Log Koa (Koawin est ): 8.085 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0639 Octanol/air (Koa) model: 2.99E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.836 Octanol/air (Koa) model: 0.00238 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 191.2992 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.671 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.417E+004 Log Koc: 4.383 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.364 (BCF = 23.1) log Kow used: 2.68 (expkow database) Volatilization from Water: Henry LC: 9.63E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.122E+004 hours (467.5 days) Half-Life from Model Lake : 1.226E+005 hours (5107 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0346 1.07 1000 Water 18.5 1.44e+003 1000 Soil 81.2 2.88e+003 1000 Sediment 0.227 1.3e+004 0 Persistence Time: 1.43e+003 hr
Click to predict properties on the Chemicalize site