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| CAS No.: | 1058-61-3 |
|---|---|
| Name: | B-SITOSTENONE |
| Article Data: | 1 |
| Molecular Structure: | |
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| Formula: | C29H48O |
| Molecular Weight: | 412.7 |
| Synonyms: | (24R)-24-Ethylcholest-4-en-3-one;4-En-3-stigmastone;NSC 49082;Sitostenone;Stigmast-4-ene-3-one;D4-Sitosterol-3-one;b-Rosasterol oxide;b-Sitost-4-en-3-one;b-Sitostenone; |
| Density: | 0.97 g/cm3 |
| Boiling Point: | 503.8 °C at 760 mmHg |
| Flash Point: | 263.7 °C |
| PSA: | 17.07000 |
| LogP: | 8.23300 |
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Specification
The Stigmast-4-en-3-one is an organic compound with the formula C29H48O. The IUPAC name of this chemical is (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one. With the CAS registry number 1058-61-3, it is also named as 24-Ethylcholest-4-en-3-one.
Physical properties about Stigmast-4-en-3-one are: (1)ACD/LogP: 10.24; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 10.24; (4)ACD/LogD (pH 7.4): 10.24; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 8890671; (8)ACD/KOC (pH 7.4): 8890671; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 6; (11)Polar Surface Area: 17.07 Å2; (12)Index of Refraction: 1.515; (13)Molar Refractivity: 127.81 cm3; (14)Molar Volume: 423.2 cm3; (15)Polarizability: 50.66×10-24cm3; (16)Surface Tension: 36.6 dyne/cm; (17)Density: 0.97 g/cm3; (18)Flash Point: 263.7 °C; (19)Enthalpy of Vaporization: 77.32 kJ/mol; (20)Boiling Point: 503.8 °C at 760 mmHg; (21)Vapour Pressure: 2.8E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@H]3[C@H](C)CC[C@@H](CC)C(C)C)C)(C)CC4
(2)InChI: InChI=1/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
(3)InChIKey: RUVUHIUYGJBLGI-XJZKHKOHBH
(4)Std. InChI: InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h18-21,24-27H,7-17H2,1-6H3/t20-,21-,24+,25-,26+,27+,28+,29-/m1/s1
(5)Std. InChIKey: RUVUHIUYGJBLGI-XJZKHKOHSA-N