Marvin 01301314572D 43 43 0 0 1 0 999 V2000 13.0812 -2.6533 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -4.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 -3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7426 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -5.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7425 -5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 -4.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0282 -5.0903 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1715 -5.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1715 -6.3278 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4570 -6.7403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7426 -6.3278 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8861 -4.2654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6006 -3.0279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6006 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0296 -3.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3151 -4.2654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3151 -5.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0296 -5.5029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0296 -6.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3149 -6.7404 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8862 -6.7401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -1.7904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 -2.6154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -5.5027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0281 -6.7403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4570 -7.5653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3136 -6.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4781 -8.2847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0656 -7.5702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2406 -7.5703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8281 -8.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3031 -8.2847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7157 -8.9991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7156 -7.5702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6681 -6.2284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6589 -5.3426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 -2.6154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 -3.0279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 2 1 0 0 0 0 6 4 2 0 0 0 0 7 6 1 0 0 0 0 7 5 2 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 11 10 1 0 0 0 0 14 13 1 0 0 0 0 15 14 1 0 0 0 0 15 9 1 0 0 0 0 5 3 1 0 0 0 0 8 5 1 0 0 0 0 3 16 1 0 0 0 0 3 2 2 0 0 0 0 18 17 2 0 0 0 0 18 20 1 0 0 0 0 16 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 23 22 2 0 0 0 0 21 22 1 0 0 0 0 24 23 1 0 0 0 0 13 25 1 0 0 0 0 13 12 1 1 0 0 0 4 26 1 0 0 0 0 6 27 1 0 0 0 0 11 28 1 6 0 0 0 27 29 1 0 0 0 0 15 30 1 1 0 0 0 14 31 1 1 0 0 0 30 32 1 0 0 0 0 34 33 1 1 0 0 0 35 34 1 0 0 0 0 36 35 1 0 0 0 0 25 35 2 0 0 0 0 24 34 1 0 0 0 0 33 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 24 40 1 1 0 0 0 40 41 1 0 0 0 0 29 42 1 0 0 0 0 42 43 2 0 0 0 0 M END > CHEBI:71956 > retaspimycin hydrochloride > A hydrochloride that is the monohydrochloride salt of retaspimycin. A semi-synthetic water-soluble analogue of geldanamycin used in cancer treatment. > 3 > retaspimycin monohydrochloride; IPI-504; IPI 504; 17-Allylamino-17-demethoxygeldanamycin hydroquinone hydrochloride > (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-(allylamino)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate hydrochloride > C31H46ClN3O8; C31H45N3O8.HCl > 624.16500 > 623.29734 > 0 > Cl.CO[C@H]1C[C@H](C)Cc2c(O)c(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)cc(O)c2NCC=C > InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1 > OIRUWDYJGMHDHJ-AFXVCOSJSA-N > 857402-63-2 > 11329862 > 857402-63-2 > D09376 > 17090671; 17395781; 17624530; 18644253; 18794084; 18852131; 19036086; 19642950; 19671750; 19860734; 19952119; 20191425; 20383346; 20940188; 20940293; 21106982; 21258415; 21383049; 21762967; 21825009; 21851215; 21907929; 22246317; 22652777; 23199899 $$$$