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3386-00-3

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Basic Information
CAS No.: 3386-00-3
Name: 17-hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal)
Molecular Structure:
Molecular Structure of 3386-00-3 (17-hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal))
Formula: C25H38O5
Molecular Weight: 418.574
Synonyms: Pregn-5-ene-3,20-dione,17-hydroxy-, cyclic bis(ethylene acetal) (6CI,7CI,8CI);
EINECS: 222-203-5
Density: 1.21 g/cm3
Melting Point: 209.5-212 °C
Boiling Point: 535.3 °C at 760 mmHg
Flash Point: 277.6 °C
PSA: 57.15000
LogP: 4.18640
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  • Pregn-5-ene-3,20-dione,17-hydroxy-, cyclic bis(1,2-ethanediyl acetal) (9CI)

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  • Pregn-5-ene-3,20-dione,17-hydroxy-, cyclic bis(1,2-ethanediyl acetal) (9CI)

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Specification

This chemical is called Pregn-5-ene-3,20-dione,17-hydroxy-, cyclic bis(1,2-ethanediyl acetal) (9CI), and its systematic name is 17-hydroxypregn-5-ene-3,20-dione cyclic bis(ethylene acetal). With the molecular formula of C25H38O5, its molecular weight is 418.57. The CAS registry number of this chemical is 3386-00-3.

Other characteristics of the Pregn-5-ene-3,20-dione,17-hydroxy-, cyclic bis(1,2-ethanediyl acetal) (9CI) can be summarised as followings: (1)ACD/LogP: 4.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.2; (4)ACD/LogD (pH 7.4): 4.2; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 2; (8)Polar Surface Area: 57.15 Å2; (9)Index of Refraction: 1.574; (10)Molar Refractivity: 113.71 cm3; (11)Molar Volume: 344.3 cm3; (12)Polarizability: 45.07×10-24cm3; (13)Surface Tension: 49.2 dyne/cm; (14)Density: 1.21 g/cm3; (15)Flash Point: 277.6 °C; (16)Enthalpy of Vaporization: 93.36 kJ/mol; (17)Boiling Point: 535.3 °C at 760 mmHg; (18)Vapour Pressure: 1.08E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.InChI: InChI=1/C25H38O5/c1-21-10-11-24(29-14-15-30-24)16-17(21)4-5-18-19(21)6-8-22(2)20(18)7-9-25(22,26)23(3)27-12-13-28-23/h4,18-20,26H,5-16H2,1-3H3/t18-,19+,20+,21+,22+,25-/m1/s1
2.Smiles: C1=2[C@@](CCC3(C1)OCCO3)(C)[C@H]1CC[C@@]3([C@H]([C@@H]1CC2)CC[C@@]3(C1(OCCO1)C)O)C