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333963-40-9

Basic Information
CAS No.: 333963-40-9
Name: Lubiprostone
Article Data: 16
Molecular Structure:
Molecular Structure of 333963-40-9 (Lubiprostone)
Formula: C20H32F2O5
Molecular Weight: 390.468
Synonyms: Cyclopenta[b]pyran-5-heptanoic acid, 2-(1,1-difluoropentyl)octahydro-2-hydroxy-6-oxo-,(2R,4aR,5R,7aR)-;Amitiza;Lubiprostone;
EINECS: 1312995-182-4
Density: 1.175 g/cm3
Boiling Point: 532.3 °C at 760 mmHg
Flash Point: 275.7 °C
PSA: 83.83000
LogP: 4.30990
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Specification

The Prostan-1-oic acid,11,15-epoxy-16,16-difluoro-15-hydroxy-9-oxo-, (11a,15R)- is an organic compound with the formula C20H32F2O5. The IUPAC name of this chemical is 7-[(2R,4aR,5S,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid. With the CAS registry number 333963-40-9, it is also named as (2R,4aR,5R,7aR)-2-(1,1-Difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-heptanoic acid.

Physical properties about Prostan-1-oic acid,11,15-epoxy-16,16-difluoro-15-hydroxy-9-oxo-, (11a,15R)- are: (1)ACD/LogP: 2.85; (2)ACD/LogD (pH 5.5): 2.04; (3)ACD/LogD (pH 7.4): 0.25; (4)ACD/BCF (pH 5.5): 13.55; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 133.08; (7)ACD/KOC (pH 7.4): 2.13; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 12; (11)Polar Surface Area: 61.83 Å2; (12)Index of Refraction: 1.486; (13)Molar Refractivity: 95.38 cm3; (14)Molar Volume: 332 cm3; (15)Polarizability: 37.81×10-24 cm3; (16)Surface Tension: 41.2 dyne/cm; (17)Density: 1.175 g/cm3; (18)Flash Point: 275.7 °C; (19)Enthalpy of Vaporization: 92.94 kJ/mol; (20)Boiling Point: 532.3 °C at 760 mmHg; (21)Vapour Pressure: 1.49E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
(2)InChIKey: WGFOBBZOWHGYQH-MXHNKVEKBM
(3)Std. InChI: InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
(4)Std. InChIKey: WGFOBBZOWHGYQH-MXHNKVEKSA-N