Mrv0541 12091413572D 57 65 0 0 1 0 999 V2000 5.0745 -9.3913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -6.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9184 -8.7239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -4.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -8.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -8.5844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -6.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -8.1719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -7.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -9.4776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -6.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -5.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -6.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -6.9343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6749 -8.5844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3894 -8.1719 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -7.3468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1039 -6.9343 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1039 -8.5844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8183 -8.1719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8183 -7.3468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -3.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -3.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 -4.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9605 -3.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -3.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 -4.6804 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3894 -4.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -3.4429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -3.0304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -4.6804 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1026 -4.2679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7928 -7.7299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2624 -6.4556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 -6.2199 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 -5.3949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -5.2637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4511 -6.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -5.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1039 -9.4094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -6.5218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 -6.6035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 -4.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3422 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7712 -6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7712 -5.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4856 -4.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 -4.1285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6278 -4.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7712 -3.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3422 -6.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0567 -7.4285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1009 -6.1726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3136 -8.6774 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 13 2 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 6 16 1 0 0 0 0 5 6 1 0 0 0 0 15 5 1 0 0 0 0 16 17 1 0 0 0 0 15 18 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 19 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 23 28 1 0 0 0 0 29 28 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 29 32 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 34 35 1 0 0 0 0 16 36 1 1 0 0 0 36 37 1 0 0 0 0 15 38 1 1 0 0 0 39 38 1 0 0 0 0 30 39 1 6 0 0 0 30 40 1 1 0 0 0 37 40 1 0 0 0 0 22 41 1 0 0 0 0 40 42 2 0 0 0 0 20 43 1 6 0 0 0 18 44 1 6 0 0 0 55 45 1 0 0 0 0 47 54 2 0 0 0 0 54 45 1 0 0 0 0 45 48 2 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 46 49 2 0 0 0 0 49 50 1 0 0 0 0 46 51 1 0 0 0 0 47 52 1 0 0 0 0 51 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 19 56 1 6 0 0 0 21 57 1 6 0 0 0 M END > CHEBI:84050 > trabectedin > A tetrahydroisoquinoline alkaloid obtained from a Caribbean tunicate Ecteinascidia turbinata. Used for the treatment of soft tissue sarcoma and relapsed ovarian cancer. > 3 > ET743; ET-743; Ecteinascidin 743; Ecteinascidin; Ect 743 > (6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,23-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiopropanooxymethano)[1,3]dioxolo[7,8]isoquinolino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate > trabectedin > Yondelis > C39H43N3O11S > 761.83700 > 761.26183 > 0 > COc1cc2c(CCN[C@]22CS[C@H]3[C@H]4[C@@H]5N(C)[C@@H](Cc6cc(C)c(OC)c(O)c56)[C@H](O)N4[C@@H](COC2=O)c2c4OCOc4c(C)c(OC(C)=O)c32)cc1O > InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+/m0/s1 > PKVRCIRHQMSYJX-AIFWHQITSA-N > 114899-77-3 > 7617615 > 114899-77-3 > DB05109 > C16875 > D06199 > Trabectedin > 18728699; 21403840; 21499557; 23149213; 24001124; 24277455; 24662672; 24692579; 24696229; 24707261; 24755886; 24756367; 24803896; 24844217; 24917554; 24941346; 24982387; 25048043; 25048044; 25050069; 25076252; 25100135; 25209722; 25263179; 25273374; 25479910 $$$$