CAS No.19254-69-4,Ergosta-4,6,8(14),22-tetraen-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	19254-69-4
Name:	Ergosta-4,6,8(14),22-tetraen-3-one
Article Data:	19

Formula:	C₂₈H₄₀O
Molecular Weight:	392.6166
Synonyms:	(22E)-Ergosta-4,6,8(14),22-tetraen-3-one;
Density:	1.01 g/cm³
Melting Point:	113-114 °C
Boiling Point:	523.5 °C at 760 mmHg
Flash Point:	263.5 °C
PSA:	17.07000
LogP:	7.45910

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Specification

The CAS registry number of Ergosta-4,6,8(14),22-tetraen-3-one is 19254-69-4. This chemical is also named as (22E)-Ergosta-4,6,8(14),22-tetraen-3-one. In addition, its molecular formula is C₂₈H₄₀O and molecular weight is 392.6166. Its IUPAC name is called (9R,10R,13R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one.

Physical properties about Ergosta-4,6,8(14),22-tetraen-3-one are: (1)ACD/LogP: 8.45; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.45; (4)ACD/LogD (pH 7.4): 8.45; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 936789.5; (8)ACD/KOC (pH 7.4): 936789.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.548; (13)Molar Refractivity: 122.5 cm³; (14)Molar Volume: 385.5 cm³; (15)Surface Tension: 38.5 dyne/cm; (16)Density: 1.01 g/cm³; (17)Flash Point: 263.5 °C; (18)Enthalpy of Vaporization: 79.72 kJ/mol; (19)Boiling Point: 523.5 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3\C=C2\C=C/C1=C4/[C@@](CC[C@@H]1[C@@]2(C)CC3)(C)[C@H](CC4)[C@@H](/C=C/[C@H](C)C(C)C)C
(2)InChI: InChI=1/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,17-20,24,26H,11-16H2,1-6H3/b8-7+/t19-,20+,24+,26-,27-,28+/m0/s1
(3)InChIKey: OIMXTYUHMBQQJM-HSVWHVBGBE