Humantenine

The Humantenine, with CAS registry number 82375-29-9, has the systematic name of (3S,3'Z,4'S,4a'S,7'S,9a'S)-3'-ethylidene-1-methoxy-1'-methyl-1',2',3',4',4a',5',9',9a'-octahydro-7'H-spiro[indole-3,8'-[4,7]methanooxepino[4,3-b]pyridin]-2(1H)-one. And the chemical formula of this chemical is C₂₁H₂₆N₂O₃. This chemical is isolated from root of Hu-Man-Teng (Gelsemium elegans Benth.).

Physical properties of Humantenine: (1)ACD/LogP: 3.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 2.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 31.36; (7)ACD/KOC (pH 5.5): 4.7; (8)ACD/KOC (pH 7.4): 230.79; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.01 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 98.99 cm³; (15)Molar Volume: 277.8 cm³; (16)Polarizability: 39.24×10^-24cm³; (17)Surface Tension: 54.6 dyne/cm; (18)Density: 1.27 g/cm³; (19)Flash Point: 244.2 °C; (20)Enthalpy of Vaporization: 74.46 kJ/mol; (21)Boiling Point: 480.1 °C at 760 mmHg; (22)Vapour Pressure: 2.23E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N(OC)c1ccccc1[C@]25C[C@@H]4N(CC(=C/C)\[C@H]3C[C@@H]5OC[C@@H]34)C
(2)InChI: InChI=1/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15+,18+,19+,21+/m1/s1
(3)InChIKey: SJKRPUOXUNOPOP-HEXYGZIHBL
(4)Std. InChI: InChI=1S/C21H26N2O3/c1-4-13-11-22(2)18-10-21(19-9-14(13)15(18)12-26-19)16-7-5-6-8-17(16)23(25-3)20(21)24/h4-8,14-15,18-19H,9-12H2,1-3H3/b13-4+/t14-,15+,18+,19+,21+/m1/s1
(5)Std. InChIKey: SJKRPUOXUNOPOP-HEXYGZIHSA-N