CDK 1030232201 77 78 0 0 0 0 0 0 0 0999 V2000 2.7397 -1.8881 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2336 -1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -1.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 -0.6691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7193 -1.9252 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0093 -1.2169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5368 -2.0364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -2.7273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 0.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -1.9807 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7348 -2.9609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -3.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 1.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -1.7604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4986 -2.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8064 1.4604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 2.3826 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 -1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4545 -2.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7641 3.1934 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 2.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 -2.0773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 -0.8687 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 3.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 3.4271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 3.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0600 -0.2337 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3486 4.3451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 4.6420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4481 0.4942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7450 -0.6935 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1246 5.2203 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 5.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2116 0.1817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6817 1.2855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -0.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6892 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 5.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7514 2.1075 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.4925 1.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1706 -0.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 6.3663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 5.9681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6540 2.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5762 2.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 6.1068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3657 6.7631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4592 3.1065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3938 3.7097 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0007 1.4141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9766 2.8428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 6.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3436 6.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 6.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9813 4.4242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3349 6.8964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0258 5.8856 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9887 6.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 7.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4334 5.0410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6503 4.9068 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7726 5.5349 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1287 6.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9916 5.6484 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5669 5.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4029 4.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3369 6.1367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9390 6.8594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2360 6.2102 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 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 4 7 1 1 0 0 0 5 8 1 0 0 0 0 5 9 1 6 0 0 0 6 10 1 0 0 0 0 6 11 1 1 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 18 13 1 0 0 0 0 13 19 1 0 0 0 0 16 20 2 0 0 0 0 21 16 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 1 0 0 0 21 25 1 0 0 0 0 21 26 1 6 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 27 34 3 0 0 0 0 35 29 1 6 0 0 0 30 36 2 0 0 0 0 37 30 1 0 0 0 0 35 38 1 0 0 0 0 39 35 1 0 0 0 0 37 40 1 0 0 0 0 37 41 1 6 0 0 0 38 42 2 0 0 0 0 38 43 1 0 0 0 0 39 44 1 0 0 0 0 39 45 1 1 0 0 0 40 46 1 0 0 0 0 47 43 1 0 0 0 0 43 48 1 0 0 0 0 44 49 1 0 0 0 0 46 50 2 0 0 0 0 51 46 1 0 0 0 0 47 52 1 0 0 0 0 47 53 1 6 0 0 0 51 54 1 0 0 0 0 51 55 1 6 0 0 0 52 56 2 0 0 0 0 52 57 1 0 0 0 0 53 58 1 0 0 0 0 53 59 1 0 0 0 0 54 60 1 0 0 0 0 54 61 1 0 0 0 0 55 62 1 0 0 0 0 63 57 1 6 0 0 0 60 64 2 0 0 0 0 65 60 1 0 0 0 0 62 66 1 0 0 0 0 62 67 1 0 0 0 0 63 68 1 0 0 0 0 69 63 1 0 0 0 0 65 70 1 6 0 0 0 65 71 1 0 0 0 0 68 72 2 0 0 0 0 69 73 1 0 0 0 0 69 74 1 1 0 0 0 70 75 1 0 0 0 0 71 76 1 0 0 0 0 73 77 1 0 0 0 0 68 70 1 0 0 0 0 75 76 1 0 0 0 0 M END > CHEBI:213169 > Companeramide A > 2 > (3S,6S,9S,12R,15S,18S,19R,22S,25S,28S,31S)-3,9-bis[(2R)-butan-2-yl]-7,12,13,18,23,25,29-heptamethyl-28-(2-methylpropyl)-19-pent-4-ynyl-6,15,22-tri(propan-2-yl)-16-oxa-1,4,7,10,13,20,23,26,29-nonazabicyclo[29.3.0]tetratriacontane-2,5,8,11,14,17,21,24,27,30-decone > C57H97N9O11 > 1084.455 > 1083.73075 > 0 > O=C1O[C@H](C(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2[C@H](C(N([C@H](C(N[C@H](C(N([C@H](C(N[C@@H]([C@@H]1C)CCCC#C)=O)C(C)C)C)=O)C)=O)CC(C)C)C)=O)CCC2)[C@@H](CC)C)C(C)C)C)[C@@H](CC)C)C)C)C(C)C > InChI=1S/C57H97N9O11/c1-21-24-25-27-40-37(14)57(76)77-47(34(10)11)56(75)62(17)39(16)48(67)60-43(35(12)22-2)54(73)65(20)46(33(8)9)51(70)61-44(36(13)23-3)55(74)66-29-26-28-41(66)53(72)63(18)42(30-31(4)5)49(68)58-38(15)52(71)64(19)45(32(6)7)50(69)59-40/h1,31-47H,22-30H2,2-20H3,(H,58,68)(H,59,69)(H,60,67)(H,61,70)/t35-,36-,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+/m1/s1 > HAFPBIZSTAZDFL-RTUBNDGLSA-N $$$$