null CDK 0224162155 null 57 60 0 0 0 0 0 0 0 0999 V2000 8.6867 4.8014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9657 4.4005 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9708 3.4977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4993 2.8642 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0601 2.1658 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1537 1.3461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4907 0.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7340 1.1840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4443 1.9812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2602 2.3677 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7459 2.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 3.2448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7597 1.7972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 1.3499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 2.4744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 2.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9852 1.2108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 0.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 1.2648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 2.0892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8901 2.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 2.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 3.3528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 3.7920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2540 4.6164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9836 5.0016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6820 4.5624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4115 4.9476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4427 5.7721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1099 4.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8394 4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 4.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2674 4.8397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 3.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 5.3329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 5.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5690 5.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0148 5.8260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 5.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 3.4068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 3.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 3.4608 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0342 2.6364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 2.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 2.6904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3625 3.5148 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6330 3.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0609 3.9540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 3.5688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1232 2.3052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4622 2.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 1.4631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 0.6187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9104 1.0174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 0.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3225 2.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6862 3.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 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 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 5 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 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 20 19 1 1 0 0 0 20 15 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 2 1 0 0 0 0 32 34 1 4 0 0 0 30 35 1 1 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 26 38 1 1 0 0 0 25 39 1 6 0 0 0 24 40 1 6 0 0 0 40 41 2 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 42 1 0 0 0 0 46 48 1 6 0 0 0 48 49 1 0 0 0 0 45 50 1 1 0 0 0 40 51 1 4 0 0 0 9 52 1 1 0 0 0 8 53 1 1 0 0 0 6 54 1 1 0 0 0 54 55 1 0 0 0 0 4 56 1 6 0 0 0 56 57 1 0 0 0 0 M END > CHEBI:93221 > LSM-3557 > 2 > C44H69NO12 > 804.020 > 803.48198 > 0 > C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](C=C(C1)C)CC=C)O)C)C(=C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)O)C)OC)OC > InChI=1S/C44H69NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 > QJJXYPPXXYFBGM-CLAWHKJSSA-N > LSM-3557 $$$$