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| CAS No.: | 18444-66-1 |
|---|---|
| Name: | Cucurbitacin E |
| Molecular Structure: | |
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| Formula: | C32H44O8 |
| Molecular Weight: | 556.697 |
| Synonyms: | 19-Nor-9b,10a-lanosta-1,5,23-triene-3,11,22-trione, 2,16a,20,25-tetrahydroxy-9-methyl-,25-acetate (7CI,8CI);Cucurbitacine E;NSC 106399;a-Elaterin;a-Elaterine; |
| EINECS: | 242-325-2 |
| Density: | 1.249 g/cm3 |
| Melting Point: | 228-234 °C |
| Boiling Point: | 712.615 °C at 760 mmHg |
| Flash Point: | 224.446 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 25 |
| Safety: | 1-22-45 |
| PSA: | 138.20000 |
| LogP: | 4.19020 |
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Specification
The Cucurbitacin E, with the CAS registry number 18444-66-1, is also known as (4R,9β,16α,23E)-2,16,20-Trihydroxy-9,10,14-trimethyl-1,11,22-trioxo-4,9-cyclo-9,10-secocholesta-2,5,23-trien-25-yl acetate. It belongs to the product category of Tri-Terpenoids. Its EINECS registry number is 242-325-2. This chemical's molecular formula is C32H44O8 and molecular weight is 556.69. What's more, its IUPAC name is called [(E,6R)-6-[(8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate.
Physical properties about Cucurbitacin E are: (1)ACD/LogP: 2.589; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 54.65; (6)ACD/BCF (pH 7.4): 50.81 ; (7)ACD/KOC (pH 5.5): 609.89; (8)ACD/KOC (pH 7.4): 567.01 ; (9)#H bond acceptors: 8; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 138.2 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 148.094 cm3; (15)Molar Volume: 445.853 cm3; (16)Polarizability: 58.709×10-24cm3; (17)Surface Tension: 54.432 dyne/cm; (18) Density: 1.249 g/cm3; (19)Flash Point: 224.446 °C; (20)Enthalpy of Vaporization: 119.041 kJ/mol; (21)Boiling Point: 712.615 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is toxic if swallowed. Therefore, you should keep it locked up and can not breathe dust. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(/C=C/C(=O)[C@](O)([C@H]2[C@H](O)C[C@]3([C@@H]4C/C=C1/C(C(=O)C(\O)=C/[C@H]1[C@@]4(C(=O)C[C@]23C)C)(C)C)C)C)(C)C)C
(2) InChI: InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+/t19-,21-,22+,25+,29+,30-,31+,32+/m1/s1
(3) InChIKey: NDYMQXYDSVBNLL-MUYMLXPFSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 340mg/kg (340mg/kg) | Chimica Therapeutica. Vol. 5, Pg. 205, 1970. |