Mrv1533004191522002D 69 72 0 0 0 0 999 V2000 10.9377 0.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4165 -0.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6020 -0.1839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3088 0.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0808 -0.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2664 -0.6918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1827 0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8517 0.6118 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4301 0.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 1.2876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 1.7704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9318 2.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6008 3.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3534 2.7361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4370 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 1.4325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7612 -0.0159 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 0.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2533 1.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3505 0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 1.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 2.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6138 1.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 -0.6024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -0.0171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 -1.4387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -1.6911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2722 -2.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1804 -3.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -2.1076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0218 -2.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2066 -2.8736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -3.5183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -4.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -4.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 -4.6656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6438 -4.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 -3.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -3.1234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -3.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 -3.6499 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2131 -4.4706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 -4.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -4.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 -4.3257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2742 -4.8469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1426 -5.6614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0454 -4.5537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6849 -5.0749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5532 -5.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1927 -6.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7821 -6.1826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1770 -3.7393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9977 -3.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4806 -4.3246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 -2.9030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1564 -2.8194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6392 -3.4883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4600 -3.4047 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 11.7979 -2.6521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9428 -4.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8528 -2.2341 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3741 -1.5946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1885 -1.7262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 -5.6293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 -5.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 -6.1121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 11 16 1 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 20 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 28 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 37 42 1 0 0 0 0 35 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 50 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 58 64 1 0 0 0 0 64 65 1 0 0 0 0 5 65 1 0 0 0 0 65 66 2 0 0 0 0 46 67 1 0 0 0 0 67 68 1 0 0 0 0 67 69 1 0 0 0 0 M END > CHEM027778 > chemdb > CCC(C)C1NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCS(C)=O)NC1=O)C(C)C > InChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63) > IWEUOAFIXUXUNB-UHFFFAOYSA-N > C51H76N8O9S > 977.28 > 976.545597233 > 9 > 145 > 105.16789717429606 > 0 > 7 > 0 > 0 > 6,21-dibenzyl-9-(butan-2-yl)-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-18-(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone > 2.72 > 2.2968961659999985 > -4.37 > 1 > 4 > 0 > 11.887479290945693 > 11.483190935448759 > -2.979038510896077 > 241.07999999999998 > 264.09110000000004 > 14 > 0 > 4.15e-02 g/l > 6,21-dibenzyl-18-isopropyl-12-(2-methanesulfinylethyl)-3,15-bis(2-methylpropyl)-9-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone > 0 > Cyclolinopeptide E > 222527-67-5 $$$$