(15S,16E)-16,17,20,21-Tetradehydro-16-formyl-18,19-secoyohimban-19-oic acid methyl ester

The Vallesiachotamine is an organic compound with the formula C₂₁H₂₂N₂O₃. The IUPAC name of this chemical is methyl (2S)-2-[(E)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate. With the CAS registry number 5523-37-5, it is also named as 18,19-Secoyohimban-19-oic acid, 16,17,20,21-tetradehydro-16-formyl-, methyl ester, (15beta,16E)-.

Physical properties about Vallesiachotamine are: (1)ACD/LogP: 3.21; (2)ACD/LogD (pH 5.5): 2.55; (3)ACD/LogD (pH 7.4): 3.19; (4)ACD/BCF (pH 5.5): 35.3; (5)ACD/BCF (pH 7.4): 155.84; (6)ACD/KOC (pH 5.5): 288.72; (7)ACD/KOC (pH 7.4): 1274.74; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 51.54 Å²; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 99.74 cm³; (14)Molar Volume: 272.1 cm³; (15)Polarizability: 39.54×10^-24cm³; (16)Surface Tension: 59 dyne/cm; (17)Density: 1.28 g/cm³; (18)Flash Point: 296.6 °C; (19)Enthalpy of Vaporization: 85.11 kJ/mol; (20)Boiling Point: 566.8 °C at 760 mmHg; (21)Vapour Pressure: 7.23E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C/C(=C/C)[C@H]4C(/C(=O)OC)=C\N3CCc2c1ccccc1nc2C3C4
(2)InChI: InChI=1/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19?/m0/s1
(3)InChIKey: NTVLUSJWJRSPSM-QOGBKHAWBK
(4)Std. InChI: InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3-/t16-,19?/m0/s1
(5)Std. InChIKey: NTVLUSJWJRSPSM-QOGBKHAWSA-N