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| CAS No.: | 153004-31-0 |
|---|---|
| Name: | (7a,17b)-7-[9-[(4,4,5,5,5-Pentafluoropentyl)thio]nonyl]-estra-1,3,5(10)-triene-3,17-diol |
| Molecular Structure: | |
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| Formula: | C32H47F5O2S |
| Molecular Weight: | 590.782 |
| Synonyms: | Fulvestrant intermediate N-1 (VI) |
| Density: | 1.159 g/cm3 |
| Boiling Point: | 622.105 °C at 760 mmHg |
| Flash Point: | 330.037 °C |
| PSA: | 65.76000 |
| LogP: | 9.66710 |
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Specification
The (7α,17β)-7-{[9-(4,4,5,5,5-Pentafluoropentyl)thio]nonyl}eatra-1,3,5(10)-triene-3,17-diol is an organic compound with the formula C32H47F5O2S. The systematic name of this chemical is (7α,8ξ,9ξ,14ξ,17β)-7-{9-[(4,4,5,5,5-Pentafluoropentyl)sulfanyl]nonyl}estra-1,3,5(10)-triene-3,17-diol. And the CAS registry number of this chemical is 153004-31-0. Besides, its molecular weight is 590.7714.
Physical properties about (7α,17β)-7-{[9-(4,4,5,5,5-Pentafluoropentyl)thio]nonyl}eatra-1,3,5(10)-triene-3,17-diol are: (1)ACD/LogP: 10.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 10; (4)ACD/LogD (pH 7.4): 10; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 7077474; (8)ACD/KOC (pH 7.4): 7068303; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 65.76 Å2; (13)Index of Refraction: 1.513; (14)Molar Refractivity: 153.175 cm3; (15)Molar Volume: 509.594 cm3; (16)Polarizability: 60.723×10-24 cm3; (17)Surface Tension: 38.011 dyne/cm; (18)Density: 1.159 g/cm3; (19)Flash Point: 330.037 °C; (20)Enthalpy of Vaporization: 96.888 kJ/mol; (21)Boiling Point: 622.105 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26?,27?,28+,29?,30+/m1/s1
(2)InChIKey: BVAUHWMMAVAPFK-TUQRKZLWBE
(3)Std. InChI: InChI=1S/C32H47F5O2S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-40-19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26?,27?,28+,29?,30+/m1/s1
(4)Std. InChIKey: BVAUHWMMAVAPFK-TUQRKZLWSA-N