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CAS No.: | 61825-98-7 |
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Name: | IMPERIALINE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C27H43NO3 |
Molecular Weight: | 429.643 |
Synonyms: | Imperialine(6CI,7CI);Kashmirine;NSC 282170;Sipeimine;(3-beta,5-alpha,17-beta)-3,20-Dihydroxycevan-6-one;Imperialine; |
Density: | 1.18 g/cm3 |
Melting Point: | 267 °C(Solv: methanol (67-56-1)) |
Boiling Point: | 567.1 °C at 760 mmHg |
Flash Point: | 296.8 °C |
Appearance: | solid |
Safety: | 24/25 |
PSA: | 60.77000 |
LogP: | 3.82420 |
The systematic name of Cevan-6-one,3,20-dihydroxy-, (3beta,5alpha,17beta)- is (3β,5α,17β)-3,20-dihydroxycevan-6-one. With the CAS registry number 61825-98-7, it is also named as Imperialine. The product's classification codes are Drug / Therapeutic Agent; Natural Product. Besides, it is solid, which should be stored at 2-8 °C. In addition, its molecular formula is C27H43NO3 and molecular weight is 429.64.
The other characteristics of Cevan-6-one,3,20-dihydroxy-, (3beta,5alpha,17beta)- can be summarized as: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.85; (4)ACD/LogD (pH 7.4): 1.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.81; (7)ACD/KOC (pH 5.5): 2.83; (8)ACD/KOC (pH 7.4): 27.96; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.585; (14)Molar Refractivity: 121.67 cm3; (15)Molar Volume: 362.9 cm3; (16)Polarizability: 48.23×10-24cm3; (17)Surface Tension: 51.5 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 296.8 °C; (20)Enthalpy of Vaporization: 97.8 kJ/mol; (21)Boiling Point: 567.1 °C at 760 mmHg; (22)Vapour Pressure: 3.2E-15 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C5C[C@@H]3[C@H](C[C@H]4[C@H]1[C@H]([C@](O)([C@H]2N(C1)C[C@H](CC2)C)C)CC[C@@H]34)[C@]6(C)[C@@H]5C[C@@H](O)CC6
(2)InChI: InChI=1/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
(3)InChIKey: IQDIERHFZVCNRZ-LRCDAWNTBC
(4)Std. InChI: InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21+,22-,23+,25-,26+,27-/m0/s1
(5)Std. InChIKey: IQDIERHFZVCNRZ-LRCDAWNTSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
rat | LD50 | intraperitoneal | 90mg/kg (90mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | Indian Journal of Experimental Biology. Vol. 3, Pg. 249, 1965. |