CAS No.151265-33-7,(9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	151265-33-7
Name:	(9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione

Formula:	C₂₂H₂₈O₄
Molecular Weight:	356.46
Synonyms:	pregna-1,4-diene-3,20-dione, 9,11-epoxy-21-hydroxy-16-methyl-, (9β,11β,16α)-;(9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione;
Density:	1.25 g/cm³
Melting Point:	176-178 oC
Boiling Point:	527.7 °C at 760 mmHg
Flash Point:	184.3 °C
PSA:	66.90000
LogP:	2.84920

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Specification

The (9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione, with the CAS registry number 151265-33-7, has the systematic name of pregna-1,4-diene-3,20-dione, 9,11-epoxy-21-hydroxy-16-methyl-, (9β,11β,16α)-. And the molecular formula of the chemical is C₂₂H₂₈O₄.

The characteristics of (9b,11b,16a)-9,11-Epoxy-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione are as followings: (1)ACD/LogP: 2.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.73; (4)ACD/LogD (pH 7.4): 2.73; (5)ACD/BCF (pH 5.5): 70.55; (6)ACD/BCF (pH 7.4): 70.55; (7)ACD/KOC (pH 5.5): 732.45; (8)ACD/KOC (pH 7.4): 732.44; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.9 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 96.71 cm³; (15)Molar Volume: 284 cm³; (16)Polarizability: 38.34×10^-24cm³; (17)Surface Tension: 51.6 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 184.3 °C; (20)Enthalpy of Vaporization: 92.3 kJ/mol; (21)Boiling Point: 527.7 °C at 760 mmHg; (22)Vapour Pressure: 2.45E-13 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@H]1C(=O)CO)C)C
(2)InChI: InChI=1/C22H28O4/c1-12-8-16-15-5-4-13-9-14(24)6-7-21(13,3)22(15)18(26-22)10-20(16,2)19(12)17(25)11-23/h6-7,9,12,15-16,18-19,23H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22-/m1/s1
(3)InChIKey: YSIAYLSGHHVHFY-SQQNWLPGBT