17-DMAG

The Alvespimycin hydrochloride, with CAS registry number 467214-21-7, has the systematic name of [(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 hydrochloride. Its classification code is Treatment of solid and hematological tumors. And the chemical formula of this chemical is C₃₂H₄₉ClN₄O₈.

Physical properties of Alvespimycin hydrochloride: (1)ACD/LogP: 2.07; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 7.4): 0.57; (4)#H bond acceptors: 12; (5)#H bond donors: 5; (6)#Freely Rotating Bonds: 9; (7)Polar Surface Area: 169.52 Å²; (8)Flash Point: 453.7 °C; (9)Enthalpy of Vaporization: 136.69 kJ/mol; (10)Boiling Point: 826.5 °C at 760 mmHg; (11)Vapour Pressure: 1.11E-31 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.CN(C)CCNC=1C(=O)\C=C2\NC(=O)C(\C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)C(/C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@H](C)CC=1C2=O
(2)InChI: InChI=1/C32H48N4O8.ClH/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);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1
(3)InChIKey: DFSYBWLNYPEFJK-IHLRWNDRBO
(4)Std. InChI: InChI=1S/C32H48N4O8.ClH/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);1H/b11-9-,19-10+,21-16+;/t18-,20+,25+,26+,28-,30+;/m1./s1
(5)Std. InChIKey: DFSYBWLNYPEFJK-IHLRWNDRSA-N