Ecdysone

The Ecdysone, with the CAS registry number 3604-87-3, is also known as Cholest-7-en-6-one,2,3,14,22,25-pentahydroxy-, (2b,3b,5b,22R)-. It belongs to the product categories of Steroids; Natural Plant Extract. Its EINECS number is 222-760-4. This chemical's molecular formula is C₂₇H₄₄O₆ and molecular weight is 464.63. What's more, its systematic name is (2β,3β,5β,22R)-2,3,14,22,25-pentahydroxycholest-7-en-6-one. You must not breathe dust. When using it, you should avoid contact with skin and eyes. Its classification codes are: (1)Mutation data; (2)Tumor data. It is stable at common pressure and temperature, and it should be sealed and stored below the temperature of 0 °C. It appears in many plants mostly as a protection agent (toxins or antifeedants) against herbivorous insects. It has a function of lowering blood sugar and cholesterol.

Physical properties of Ecdysone are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.71; (6)ACD/BCF (pH 7.4): 2.71; (7)ACD/KOC (pH 5.5): 71; (8)ACD/KOC (pH 7.4): 71; (9)#H bond acceptors: 6; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 63.22 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 126.24 cm³; (15)Molar Volume: 378.1 cm³; (16)Polarizability: 50.04×10^-24cm³; (17)Surface Tension: 56.9 dyne/cm; (18)Density: 1.22 g/cm³; (19)Flash Point: 350 °C; (20)Enthalpy of Vaporization: 107.09 kJ/mol; (21)Boiling Point: 632 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C=C3/[C@@H]([C@]2(C[C@H](O)[C@H](O)C[C@@H]12)C)CC[C@]4([C@@]3(O)CC[C@@H]4[C@H](C)[C@H](O)CCC(O)(C)C)C
(2)Std. InChI: InChI=1S/C27H44O6/c1-15(20(28)8-9-24(2,3)32)16-7-11-27(33)18-12-21(29)19-13-22(30)23(31)14-25(19,4)17(18)6-10-26(16,27)5/h12,15-17,19-20,22-23,28,30-33H,6-11,13-14H2,1-5H3/t15-,16+,17-,19-,20+,22+,23-,25+,26+,27+/m0/s1
(3)Std. InChIKey: UPEZCKBFRMILAV-JMZLNJERSA-N