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7091-05-6

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Basic Information
CAS No.: 7091-05-6
Name: 9b,11b-Epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione
Molecular Structure:
Molecular Structure of 7091-05-6 (9b,11b-Epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione)
Formula: C21H26O5
Molecular Weight: 358.434
Synonyms: Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)-;
EINECS: 230-394-1
Density: 1.355 g/cm3
Boiling Point: 564.24 °C at 760 mmHg
Flash Point: 200.953 °C
PSA: 87.13000
LogP: 1.71810
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Specification

The 9β,11β-Epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione, with the CAS registry number of 7091-05-6, is also known as Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)-. Its EINECS registry number is 230-394-1. This chemical's molecular formula is C21H26O5 and molecular weight is 358.43. What's more, its systematic name is (9β,11β)-17,21-Dihydroxy-9,11-epoxypregna-1,4-diene-3,20-dione.

Physical properties about the 9β,11β-Epoxy-17,21-dihydroxypregna-1,4-diene-3,20-dione are: (1)ACD/LogP: 0.43; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 5; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 87.13 Å2; (7)Index of Refraction: 1.627; (8)Molar Refractivity: 93.676 cm3; (9)Molar Volume: 264.427 cm3; (10)Surface Tension: 61.014 dyne/cm; (11)Density: 1.355 g/cm3; (12)Flash Point: 200.953 °C; (13)Enthalpy of Vaporization: 97.4 kJ/mol; (14)Boiling Point: 564.24 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(CO)[C@]3(O)[C@]2(C[C@@H]5O[C@]45[C@@]/1(/C(=C\C(=O)\C=C\1)CC[C@H]4[C@@H]2CC3)C)C
(2) InChI: InChI=1/C21H26O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h5,7,9,14-15,17,22,25H,3-4,6,8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1
(3) InChIKey: WQMGIEOKPKMWEY-FEUSSREZBA