Mrv0541 01081310112D 76 81 0 0 0 0 999 V2000 5.3240 11.7059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 10.4685 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6095 9.6435 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 9.2309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 8.4060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 11.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 12.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 12.9755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 12.9756 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 12.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3694 12.0194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 12.6325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 13.4171 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 13.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 7.9957 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5086 7.1707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 6.7582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 5.9332 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0796 5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 5.9332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 5.5207 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9362 5.9332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 4.6957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 3.4582 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6507 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1844 4.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0083 4.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 5.5207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 5.9700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8887 5.4509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 6.7939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2230 6.7582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 8.4082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 8.4082 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3664 7.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6520 9.2332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 8.4082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 7.1684 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 7.2432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 9.2332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 9.6457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5086 9.6457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 10.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 10.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 9.6434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4661 9.2309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 7.9934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1806 7.9934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 8.4059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 7.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3227 7.1684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3918 8.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 7.9934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 7.1685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3917 6.7559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 12.1184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 11.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0371 10.8809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 10.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 11.7059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 5.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5086 4.6957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7941 4.2832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3757 9.2155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 9.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5991 8.4213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 7.8307 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 48 1 0 0 0 0 3 49 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 32 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 1 0 0 0 0 23 29 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 1 0 0 0 30 34 1 0 0 0 0 33 35 1 0 0 0 0 17 36 2 0 0 0 0 16 37 1 1 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 16 42 1 0 0 0 0 35 43 1 0 0 0 0 35 44 2 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 46 48 1 0 0 0 0 7 49 1 0 0 0 0 5 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 2 0 0 0 0 53 55 1 1 0 0 0 55 56 1 0 0 0 0 57 56 2 0 0 0 0 56 58 1 0 0 0 0 58 59 2 0 0 0 0 59 60 1 0 0 0 0 60 61 2 0 0 0 0 57 61 1 0 0 0 0 50 62 1 1 0 0 0 53 43 1 0 0 0 0 62 63 1 0 0 0 0 67 63 2 0 0 0 0 63 68 1 0 0 0 0 64 65 1 0 0 0 0 65 66 2 0 0 0 0 66 67 1 0 0 0 0 64 68 2 0 0 0 0 19 69 1 1 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 46 73 1 6 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 M END > CHEM030228 > 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](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O > InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)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?/m0/s1 > RGLVOQUKDGQVGR-OHQPZZPYSA-N > C56H75N9O9S2 > 1082.38 > 1081.512916423 > 9 > 114.8816464075057 > 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-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone > 2.98 > 2.5618075273333334 > -4.63 > 1 > 6 > 0 > 11.862285502598088 > 11.471730383457594 > 256.87 > 294.21609999999987 > 16 > 0 > 2.53e-02 g/l > (3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15-(2-methanesulfinylethyl)-18-(2-methylpropyl)-21-[2-(methylsulfanyl)ethyl]-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 H > 351417-17-9 $$$$