17-Aminodemethoxygeldanamycin

The Geldanamycin,17-amino-17-demethoxy-, with the CAS registry number 64202-81-9, has the systematic name of (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate. It belongs to the following product categories: Amines; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. And the molecular formula of this chemical is C₂₈H₃₉N₃O₈. In addition, it is also known as 17-Aminodemethoxygeldanamycin  or 17-Aminogeldanamycin.
 

The physical properties of Geldanamycin,17-amino-17-demethoxy- are as following: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.31; (5)ACD/BCF (pH 5.5): 5.94; (6)ACD/BCF (pH 7.4): 5.77; (7)ACD/KOC (pH 5.5): 124.54; (8)ACD/KOC (pH 7.4): 120.96; (9)#H bond acceptors: 11; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 180.27 Å²; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 144.01 cm³; (15)Molar Volume: 435.8 cm³; (16)Polarizability: 57.09×10^-24cm³; (17)Surface Tension: 54.8 dyne/cm; (18)Density: 1.25 g/cm³; (19)Flash Point: 424.2 °C; (20)Enthalpy of Vaporization: 129.03 kJ/mol; (21)Boiling Point: 777.8 °C at 760 mmHg; (22)Vapour Pressure: 6.1E-28 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)/C)OC)OC(=O)N)\C)C)O)OC
(2)InChI: InChI=1/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)/b9-7-,15-8+,17-12+/t14-,16+,21+,22+,24-,26+/m1/s1
(3)InChIKey: XYFFWTYOFPSZRM-TWNAANEABH