Alvespimycin (467214-20-6)

The IUPAC name of Alvespimycin is [(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-(2-dimethylaminoethylamino)-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate. With the CAS registry number 467214-20-6, it is also named as 17-[2-(Dimethylamino)ethylamino]-17-desmethylgeldanamycin. In addition, its molecular formula is C₃₂H₄₈N₄O₈ and its molecular weight is 616.75. Besides, this chemical is a semi-synthetic derivative of the antibiotic geldanamycin. It is being studied for the possibility of treating cancer.

The other characteristics of Alvespimycin can be summarized as: (1)ACD/LogP: 3.12; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.208; (4)ACD/LogD (pH 7.4): 1.623; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.409; (7)ACD/KOC (pH 5.5): 1.452; (8)ACD/KOC (pH 7.4): 37.772; (9)H bond acceptors: 12; (10)H bond donors: 5; (11)Freely Rotating Bonds: 9; (12)Polar Surface Area: 169.52 Å²; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 166.443 cm³; (15)Molar Volume: 510.258 cm³; (16)Polarizability: 65.983×10^-24cm³; (17)Surface Tension: 52.196 dyne/cm; (18)Density: 1.209 g/cm³; (19)Flash Point: 443.992 °C; (20)Enthalpy of Vaporization: 134.159 kJ/mol; (21)Boiling Point: 810.528 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule 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)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC
(2)InChI:InChI=1/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1