Name: GUGGULSTERONE E
SKU: 39025-24-6

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Basic Information

Molecular Structure:
CAS No.:	39025-24-6
Name:	GUGGULSTERONE E
Article Data:	2

Formula:	C₂₁H₂₈O₂
Molecular Weight:	312.452
Synonyms:	(8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione;E-Guggulsteron;(8R,9S,10R,13S,14S,17Z)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione;Guggulsterones E;
Density:	1.1 g/cm³
Melting Point:	170-171.5°
Boiling Point:	463.3 °C at 760 mmHg
Flash Point:	172.3 °C
Hazard Symbols:	Xi
Risk Codes:	37-52/53
Safety:	61-36
PSA:	34.14000
LogP:	4.64360

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Specification

The Pregna-4,17(20)-diene-3,16-dione, (17E)- is an organic compound with the formula C₂₁H₂₈O₂. The systematic/IUPAC name of this chemical is (8R,9S,10R,13S,14S,17E)-17-ethylidene-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,16-dione. With the CAS registry number 39025-24-6, it is also named as Guggulsterones Z.

Physical properties about Pregna-4,17(20)-diene-3,16-dione, (17E)- are: (1)ACD/LogP: 3.65; (2)ACD/LogD (pH 5.5): 3.65; (3)ACD/LogD (pH 7.4): 3.65; (4)ACD/BCF (pH 5.5): 347.45; (5)ACD/BCF (pH 7.4): 347.45; (6)ACD/KOC (pH 5.5): 2292.84; (7)ACD/KOC (pH 7.4): 2292.84; (8)#H bond acceptors: 2; (9)Polar Surface Area: 34.14 Å²; (10)Index of Refraction: 1.557; (11)Molar Refractivity: 90.65 cm³; (12)Molar Volume: 281.5 cm³; (13)Polarizability: 35.94×10^-24cm³; (14)Surface Tension: 42.2 dyne/cm; (15)Density: 1.1 g/cm³; (16)Flash Point: 172.3 °C; (17)Enthalpy of Vaporization: 72.45 kJ/mol; (18)Boiling Point: 463.3 °C at 760 mmHg; (19)Vapour Pressure: 9.21E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/[C@@](C)([C@H]2CC[C@@]1(C(/C(=O)C[C@H]1[C@@H]2CC3)=C/C)C)CC4
(2)InChI: InChI=1/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
(3)InChIKey: WDXRGPWQVHZTQJ-OSJVMJFVBE
(4)Std. InChI: InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4+/t15-,17+,18+,20+,21-/m1/s1
(5)Std. InChIKey: WDXRGPWQVHZTQJ-OSJVMJFVSA-N