- 10 of 10 defined stereocentres
(1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-5a,7a-Dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'(4H,4'H) -dione
O=C7O[C@@]6([C@@]3([C@H]([C@@H]2[C@@H]4[C@H](/C1=C/C(=O)CC[C@]1(C)[C@H]2CC3)C4)[C@@H]5C[C@@H]56)C)CC7 CopyCopied
InChI=1S/C24H30O3/c1-22-6-3-12(25)9-17(22)13-10-14(13)20-16(22)4-7-23(2)21(20)15-11-18(15)24(23)8-5-19(26)27-24/h9,13-16,18,20-21H,3-8,10-11H2,1-2H3/t13-,14+,15-,16+,18+,20-,21+,22-,23+,24+/m1/s1 CopyCopied
METQSPRSQINEEU-HXCATZOESA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-5a,7a-Dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8,2'-furan]-3,5'(4H,4'H)-
(1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-5a,7a-Dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthren-8,2'-furan]-3,5'(4H,4'H)-dion
(1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-5a,7a-dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'(4H,4'H)
(1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-5a,7a-Dimethyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tetradecahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'-furan]-3,5'(4H,4'H)-dione
(1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-5a,7a-diméthyl-1,1a,5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-tétradécahydro-3'H-spiro[cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phénanthrène-8,2'-furane]-3,5'(4H,4'H)-dione
67392-87-4 [RN]
6b,7b:15b,16b-Dimethylene-3-oxo-4-androstene-[17(b-1')-spiro-5']perhydrofuran-2'-one
Drospirenone [Wiki] [INN]
spiro[8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'(5'H)-furan]-3,5'(4H)-dione, 1,1a,3',4',5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-hexadecahydro-5a,7a-dimethyl-, (1aR,5aR,5bS,7aS,8S,8aS,9a
spiro[8H-cyclopropa[4,5]cyclopenta[1,2-a]cyclopropa[l]phenanthrene-8,2'(5'H)-furan]-3,5'(4H)-dione, 1,1a,3',4',5,5a,5b,6,7,7a,8a,9,9a,9b,9c,9d-hexadecahydro-5a,7a-dimethyl-, (1aR,5aR,5bS,7aS,8S,8aS,9aS,9bS,9cR,9dR)-
(6R,7R,8R,9S,10R,13S,14S,15S,16S,17S)-1,3',4',6,6a,7,8,9,10,11,12,13,14,15,15a,16-Hexadecahydro-10,13-dimethylspiro-(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione
[6R-(6a,7a,8b,9a,10b,13b,14a,15a,16a,17b)]-1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-Hexadecahydro-10,13-dimethylspiro[17H-dicyclopropa[6,7:15,16]cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3-3,5'(2H
1,2-dihydro-spirorenone
1,2-Dihydrospirorenone
17-Hydroxy-6β,7β:15β,16β-dimethylene-3-oxo-17α-pregn-4-ene-21-carboxylic acid, γ-lactone
266-679-2 [EINECS]
3-oxo-6α,7α,15α,16α-tetrahydro-7'H,16'H-dicyclopropa[6,7;15,16]-17α-pregn-4-ene-21,17-carbolactone
4765500 [Beilstein]
6β,7β,15β,16β-dimethylen-3-oxo-17α-pregn-4-en-21,17-carbolacton
6β,7β;15β,16β-Dimethylene-3-oxo-17α-pregn-4-ene-21,17-carbolactone
6-β,7-β;15-β,16-β-Dimethylene-3-oxo-17-α-pregn-4-ene-21,17-carbolactone
Angeliq
Dehydrospirorenone
dihydrospirorenone
drospirenona [Spanish] [INN]
drospirenonum [Latin]
DRSP
Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (6R-(6α,7α,8β,9α,10β,13β,14α,15α,16α,17β
Spiro(17H-dicyclopropa(6,7:15,16)cyclopenta(a)phenanthrene-17,2'(5'H)-furan)-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16,20,21-hexadecahydro-10,13-dimethyl-, (6R-(6α,7α,8β,9α,10β,13β,14α,15α,16α,17β))-
YASMIN [Wiki]
ZK30595
ZK-30595 [DBID]
BRN 4765500 [DBID]
CCRIS 6523 [DBID]
SH-470 [DBID]
ZK 30595 [DBID]
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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.49 (Adapted Stein & Brown method) Melting Pt (deg C): 198.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-009 (Modified Grain method) Subcooled liquid VP: 1.52E-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): 0.4713 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0011201 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 : 4.61E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.282E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -5.725 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.435 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2023 Biowin2 (Non-Linear Model) : 0.0232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8706 (months ) Biowin4 (Primary Survey Model) : 3.0654 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5380 Biowin6 (MITI Non-Linear Model): 0.0741 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3033 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): 2.03E-005 Pa (1.52E-007 mm Hg) Log Koa (Koawin est ): 10.435 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.148 Octanol/air (Koa) model: 0.00668 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.842 Mackay model : 0.922 Octanol/air (Koa) model: 0.348 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.4569 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.388 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.324E+004 Log Koc: 4.920 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 = 2.923 (BCF = 838.1) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 4.61E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.432E+004 hours (1013 days) Half-Life from Model Lake : 2.654E+005 hours (1.106E+004 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0504 2.49 1000 Water 10.3 1.44e+003 1000 Soil 73.3 2.88e+003 1000 Sediment 16.4 1.3e+004 0 Persistence Time: 2.06e+003 hr
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