Basic information
- Name:
Pregna-4,17(20)-diene-3,16-dione,(17Z)-
- Superlist Name:
- (Z)-Guggulsterone
- CAS No.:
39025-23-5
- Molecular Structure:
- Formula:
- C21H28O2
- Molecular Weight:
- 312.45
- Synonyms:
- (17Z)-Guggulsterone;4,17(20)-cis-Pregnadiene-3,6-dione;Z-Guggulsterone;cis-Guggulsterone;
- Density:
- 1.1 g/cm3
- Boiling Point:
- 463.3 °C at 760 mmHg
- Flash Point:
- 172.3 °C
- Hazard Symbols:
Xi- Risk Codes:
- 37
- Safety Description:
- 36 Details
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Specification
The CAS register number of (Z)-Guggulsterone is 39025-23-5. It also can be called as (17Z)-Pregna-4,17(20)-diene-3,16-dione and the systematic name about this chemical is (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. The molecular formula about this chemical is C21H28O2 and the molecular weight is 312.45. This chemical is irritating to respiratory system. When you are using it, wear suitable protective clothing.
Physical properties about (Z)-Guggulsterone 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: 34.14Å2; (10)Index of Refraction: 1.557; (11)Molar Refractivity: 90.65 cm3; (12)Molar Volume: 281.5 cm3; (13)Polarizability: 35.94x10-24cm3; (14)Surface Tension: 42.2 dyne/cm; (15)Enthalpy of Vaporization: 72.45 kJ/mol; (16)Boiling Point: 463.3 °C at 760 mmHg; (17)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
