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23640-96-2

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Basic Information
CAS No.: 23640-96-2
Name: 6alpha,9-difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate
Molecular Structure:
Molecular Structure of 23640-96-2 (6alpha,9-difluoro-11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate)
Formula: C25H32F2O6
Molecular Weight: 466.522
Synonyms: Pregna-1,4-diene-3,20-dione,6a,9-difluoro-11b,17,21-trihydroxy-, 17-butyrate(8CI);Butyric acid, 17-ester with 6a,9-difluoro-11b,17,21-trihydroxypregna-1,4-diene-3,20-dione (8CI);6a,9-Difluoroprednisolone17-butyrate;
EINECS: 245-798-3
Density: 1.31g/cm3
Melting Point: 193-196 °C
Boiling Point: 586.9 °C at 760 mmHg
Flash Point: 308.8 °C
PSA: 100.90000
LogP: 2.94870
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Specification

The 6a,9-Difluoro-11b,17,21-trihydroxypregna-1,4-diene-3,20-dione 17-butyrate with the CAS number 23640-96-2 is also called Pregna-1,4-diene-3,20-dione,6,9-difluoro-11,21-dihydroxy-17-(1-oxobutoxy)-, (6a,11b)- (9CI). The systematic name is (6α,11β)-6,9-difluoro-11,21-dihydroxy-3,20-dioxopregna-1,4-dien-17-yl butanoate. Its EINECS registry number is 245-798-3. The molecular formula is C25H32F2O6.

The properties of the chemical are: (1)ACD/LogP: 2.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.5; (4)ACD/LogD (pH 7.4): 2.5; (5)ACD/BCF (pH 5.5): 46.7; (6)ACD/BCF (pH 7.4): 46.7; (7)ACD/KOC (pH 5.5): 545.17; (8)ACD/KOC (pH 7.4): 545.16; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 100.9 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 114.57 cm3; (15)Molar Volume: 355 cm3; (16)Polarizability: 45.42×10-24cm3; (17)Surface Tension: 51.3 dyne/cm; (18)Enthalpy of Vaporization: 100.61 kJ/mol; (19)Vapour Pressure: 3.2×10-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CCCC(=O)O[C@@]4(CC[C@@H]1[C@]4(C)C[C@H](O)[C@]2(F)[C@@]3(C)/C=C\C(=O)/C=C3/[C@@H](F)C[C@@H]12)C(=O)CO
(2)InChI: InChI=1/C25H32F2O6/c1-4-5-21(32)33-24(20(31)13-28)9-7-15-16-11-18(26)17-10-14(29)6-8-22(17,2)25(16,27)19(30)12-23(15,24)3/h6,8,10,15-16,18-19,28,30H,4-5,7,9,11-13H2,1-3H3/t15-,16-,18-,19-,22-,23-,24-,25-/m0/s1
(3)InChIKey: BQEJAAIPKDQEPV-MXHGPKCJBA