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CAS No.: | 23496-41-5 |
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Name: | Peimine |
Molecular Structure: | |
Formula: | C27H45NO3 |
Molecular Weight: | 431.659 |
Synonyms: | 5a-Cevane-3b,6a,20-triol (8CI);Verticine (6CI,7CI);Dihydroisoimperialine;Peimine;Verticine; |
Density: | 1.18 g/cm3 |
Melting Point: | 233-234oC |
Boiling Point: | 568.4 °C at 760 mmHg |
Flash Point: | 275.3 °C |
Appearance: | White powder |
Safety: | 24/25 |
PSA: | 63.93000 |
LogP: | 3.61600 |
The systematic name of Peimine is (3beta,5alpha,6alpha)-cevane-3,6,20-triol. With the CAS registry number 23496-41-5, it is also named as Verticine. The product's category is Miscellaneous Natural Products. In addition, its molecular formula is C27H45NO3 and molecular weight is 431.65.
The other characteristics of Peimine can be summarized as: (1)ACD/LogP: 4.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 1.28; (6)ACD/BCF (pH 7.4): 13.37; (7)ACD/KOC (pH 5.5): 5.66; (8)ACD/KOC (pH 7.4): 59.23; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.591; (13)Polar Surface Area: 30.93 Å2; (14)Molar Refractivity: 123.07 cm3; (15)Molar Volume: 363.9 cm3; (16)Polarizability: 48.79×10-24cm3; (17)Surface Tension: 53 dyne/cm; (18)Density: 1.18 g/cm3; (19)Flash Point: 275.3 °C; (20)Enthalpy of Vaporization: 97.99 kJ/mol; (21)Boiling Point: 568.4 °C at 760 mmHg; (22)Vapour Pressure: 2.74E-15 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O[C@@H]5C[C@@H]6[C@@H](O)C[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)CC5
(2)InChI: InChI=1/C27H45NO3/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/h15-25,29-31H,4-14H2,1-3H3/t15-,16-,17+,18+,19-,20-,21-,22-,23+,24-,25-,26+,27-/m0/s1
(3)InChIKey: IUKLSMSEHKDIIP-BZMYINFQBS