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39026-39-6

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Basic Information
CAS No.: 39026-39-6
Name: 9-fluoro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-(9Z,12Z)-octadeca-9,12-dienoate
Molecular Structure:
Molecular Structure of 39026-39-6 (9-fluoro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-(9Z,12Z)-octadeca-9,12-dienoate)
Formula: C40H59FO6
Molecular Weight: 654.903
Synonyms: ISF 2073;[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] (9Z,12Z)-octadeca-9,12-dienoate;9-Fluoro-11beta,17-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-(9Z,12Z)-octadeca-9,12-dienoate;Dexamethasone linoleate;9-fluoro-11β,17-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-(9Z,12Z)-octadeca-9,12-dienoate;(11β,16α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl (9Z,12Z)-octadeca-9,12-dienoate;
EINECS: 254-254-4
Density: 1.13 g/cm3
Boiling Point: 736.7 °C at 760 mmHg
Flash Point: 399.3 °C
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Specification

The Pregna-1,4-diene-3,20-dione,9-fluoro-11,17- dihydroxy-16-methyl-21-[(1-oxo-9,12- octadecadienyl)oxy]-,[11â,16R,21(9Z,12Z)]-, with the CAS registry number 39026-39-6, is also known as 9-Fluoro-11β,17-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-(9Z,12Z)-octadeca-9,12-dienoate. Its EINECS number is 254-254-4. This chemical's molecular formula is C40H59FO6 and molecular weight is 654.89. What's more, its systematic name is (11β,16α)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl (9Z,12Z)-octadeca-9,12-dienoate. 

Physical properties of Pregna-1,4-diene-3,20-dione,9-fluoro-11,17- dihydroxy-16-methyl-21-[(1-oxo-9,12- octadecadienyl)oxy]-,[11â,16R,21(9Z,12Z)]- are: (1)ACD/LogP: 10.42; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10.42; (4)ACD/LogD (pH 7.4): 10.42; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 78.9 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 183.73 cm3; (15)Molar Volume: 577.6 cm3; (16)Polarizability: 72.83×10-24 cm3; (17)Surface Tension: 47.6 dyne/cm; (18)Density: 1.13 g/cm3; (19)Flash Point: 399.3 °C; (20)Enthalpy of Vaporization: 122.7 kJ/mol; (21)Boiling Point: 736.7 °C at 760 mmHg; (22)Vapour Pressure: 4.73E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@H]3C)C)C)CCCCCCC\C=C/C\C=C/CCCCC
(2)InChI: InChI=1/C40H59FO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-36(45)47-28-35(44)40(46)29(2)25-33-32-22-21-30-26-31(42)23-24-37(30,3)39(32,41)34(43)27-38(33,40)4/h9-10,12-13,23-24,26,29,32-34,43,46H,5-8,11,14-22,25,27-28H2,1-4H3/b10-9-,13-12-/t29-,32+,33+,34+,37+,38+,39+,40+/m1/s1
(3)InChIKey: JCTITVWENFVLBV-SIVNAAEPBD