Mrv0541 01081310062D 77 82 0 0 0 0 999 V2000 5.0273 10.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0273 10.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3129 9.6967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3128 8.8717 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 8.4591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 7.6342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 10.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 11.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0109 12.2037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 12.2038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 11.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 11.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6248 11.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3698 12.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 12.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 7.2239 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2119 6.3989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 5.9864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 5.1614 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7829 4.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 5.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 4.7489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6395 5.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 3.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 2.6864 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 2.2739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 2.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 5.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 3.9089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 3.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 4.7489 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2332 5.1982 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5920 4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 6.0221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9263 5.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 7.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6408 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3553 7.6364 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.0697 7.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3553 8.4614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 7.6364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 6.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 6.4714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 8.4614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 8.8739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2119 8.8739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7418 9.6967 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 10.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 8.8716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1694 8.4591 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 7.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 7.2216 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8839 7.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7405 7.6341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 7.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 7.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 7.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 6.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6884 5.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 9.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 10.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 11.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 10.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7404 10.1091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4549 9.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 10.9341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 4.7489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2119 3.9239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9264 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 3.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 8.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3718 8.2472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3024 7.6495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 7.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 2 49 1 0 0 0 0 3 50 1 1 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 7 11 2 0 0 0 0 12 8 2 0 0 0 0 9 8 1 0 0 0 0 15 9 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 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 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 23 33 1 0 0 0 0 20 24 2 0 0 0 0 22 25 1 1 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 23 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 1 0 0 0 31 35 1 0 0 0 0 34 36 1 0 0 0 0 17 37 2 0 0 0 0 16 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 16 43 1 0 0 0 0 36 44 1 0 0 0 0 36 45 2 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 47 49 1 0 0 0 0 7 50 1 0 0 0 0 5 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 54 56 1 1 0 0 0 56 57 1 0 0 0 0 58 57 2 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 58 62 1 0 0 0 0 51 63 1 1 0 0 0 54 44 1 0 0 0 0 63 64 1 0 0 0 0 68 64 2 0 0 0 0 64 69 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 65 69 2 0 0 0 0 19 70 1 1 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 47 74 1 6 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 M END > CHEM030227 > chemdb > CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O > InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?,77?/m0/s1 > MGTCVHJATWUGDT-VAFFMOIVSA-N > C56H75N9O10S2 > 1098.379 > 1097.507831045 > 10 > 116.38078498522619 > 0 > 8 > 0 > 0 > (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone > 2.56 > 0.18632956033333237 > -4.27 > 1 > 6 > 0 > 11.815684155752121 > 11.395594794325683 > 273.93999999999994 > 295.9727999999999 > 16 > 0 > 5.96e-02 g/l > (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(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 G > 351417-16-8 $$$$