Mrv1652303102017012D 86 90 0 0 1 0 999 V2000 -0.0533 1.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5978 3.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6665 2.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5691 -4.2076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 4.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9600 -4.9116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -4.7983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7042 3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 4.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3313 -1.8901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0430 -2.6631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8060 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 -5.2497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6430 0.6901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -5.0179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4025 1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4903 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2295 -2.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 1.6183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4320 3.1896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2248 0.8643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4422 -2.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0848 2.0054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -4.1954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4039 1.7586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7197 0.8810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1883 2.8599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 1.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -3.5399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 2.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 -4.6798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9842 1.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5846 -4.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9924 -1.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5030 1.8312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 2.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6419 -1.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 -3.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8065 1.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8442 2.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 -2.3136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 2.7725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7978 3.3307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 3.1355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 -3.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -2.8568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -0.5739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -3.8783 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7041 -2.1638 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2625 2.1536 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4099 2.9868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 3.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6904 4.1487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 -4.0828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 -3.3768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9323 -0.6003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 -4.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 -4.7057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9448 3.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7155 3.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1453 -2.2131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0448 0.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 -3.6465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 0.1967 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -0.8062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 3.9771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -3.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 0.5927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 2.1437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3253 1.6831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 1.6726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 -5.4814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7436 1.5089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -3.4475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1928 -1.1878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1619 1.3347 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 -1.3159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0995 -3.1932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0470 0.7162 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6036 2.6501 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -1.9111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9052 2.5127 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 2.3597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12 11 1 0 0 0 0 13 11 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 19 14 2 0 0 0 0 20 12 1 0 0 0 0 28 1 1 0 0 0 0 28 14 1 0 0 0 0 28 21 1 0 0 0 0 29 2 1 0 0 0 0 29 22 1 0 0 0 0 30 3 1 0 0 0 0 30 23 1 0 0 0 0 31 4 1 0 0 0 0 31 24 2 0 0 0 0 32 5 1 0 0 0 0 32 21 1 0 0 0 0 33 6 1 0 0 0 0 33 22 2 0 0 0 0 34 7 1 0 0 0 0 34 15 1 0 0 0 0 35 16 1 0 0 0 0 35 23 1 0 0 0 0 35 25 1 0 0 0 0 36 17 1 0 0 0 0 36 26 1 0 0 0 0 37 13 1 0 0 0 0 38 18 1 0 0 0 0 39 27 1 0 0 0 0 39 29 1 0 0 0 0 40 19 1 0 0 0 0 41 26 1 0 0 0 0 41 31 1 0 0 0 0 42 27 1 0 0 0 0 42 30 1 0 0 0 0 43 25 1 0 0 0 0 43 38 1 0 0 0 0 44 24 1 0 0 0 0 44 40 1 0 0 0 0 45 32 1 0 0 0 0 46 33 1 0 0 0 0 47 45 1 0 0 0 0 47 46 1 0 0 0 0 49 48 1 0 0 0 0 50 37 1 0 0 0 0 51 34 1 0 0 0 0 51 48 1 0 0 0 0 52 20 1 0 0 0 0 52 37 1 0 0 0 0 52 49 1 0 0 0 0 53 38 1 0 0 0 0 54 39 2 0 0 0 0 55 45 2 0 0 0 0 56 46 1 0 0 0 0 57 48 2 0 0 0 0 58 49 2 0 0 0 0 59 50 2 0 0 0 0 51 60 1 6 0 0 0 61 8 1 0 0 0 0 61 41 1 0 0 0 0 62 9 1 0 0 0 0 62 43 1 0 0 0 0 63 10 1 0 0 0 0 63 47 1 0 0 0 0 64 40 1 0 0 0 0 64 44 1 0 0 0 0 65 42 1 0 0 0 0 65 50 1 0 0 0 0 66 36 1 0 0 0 0 66 51 1 0 0 0 0 67 14 1 0 0 0 0 68 19 1 0 0 0 0 69 22 1 0 0 0 0 70 24 1 0 0 0 0 71 28 1 0 0 0 0 72 29 1 0 0 0 0 73 30 1 0 0 0 0 74 32 1 0 0 0 0 75 34 1 0 0 0 0 76 35 1 0 0 0 0 77 36 1 0 0 0 0 78 37 1 0 0 0 0 79 38 1 0 0 0 0 80 40 1 0 0 0 0 81 41 1 0 0 0 0 82 42 1 0 0 0 0 83 43 1 0 0 0 0 84 44 1 0 0 0 0 85 46 1 0 0 0 0 86 47 1 0 0 0 0 M END > BMDB0096257 > bmdb > [H]\C1=C([H])\C([H])(C)CC([H])(C)C(=O)C([H])(OC)C([H])(O)\C(C)=C([H])/C([H])(C)C(=O)CC([H])(OC(=O)C2([H])CCCCN2C(=O)C(=O)[C@]2(O)OC([H])(CCC2([H])C)CC([H])(OC)\C(C)=C([H])/C2([H])OC12[H])C([H])(C)CC1([H])CCC([H])(O)C([H])(C1)OC > InChI=1S/C51H79NO14/c1-28-14-19-40-44(64-40)24-31(4)41(61-8)26-36-17-15-34(7)51(60,66-36)48(57)49(58)52-20-12-11-13-37(52)50(59)65-42(30(3)23-35-16-18-38(53)43(25-35)62-9)27-39(54)29(2)22-33(6)46(56)47(63-10)45(55)32(5)21-28/h14,19,22,24,28-30,32,34-38,40-44,46-47,53,56,60H,11-13,15-18,20-21,23,25-27H2,1-10H3/b19-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,38?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1 > BVWYFFNZCOYQSA-RVTOTPHVSA-N > C51H79NO14 > 930.186 > 929.550056228 > 13 > 145 > 102.46571996093816 > 0 > 3 > 0 > 0 > (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone > 4.02 > 6.82465783766667 > -5.62 > 1 > 5 > 0 > 13.368197907121498 > 9.963727691517043 > -3.040520864948624 > 207.95999999999992 > 248.75950000000006 > 6 > 0 > 2.23e-03 g/l > (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0^{4,9}.0^{26,28}]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone > 0 > BMDB0096257 > (1R,16Z,24Z,29Z)-1,18-dihydroxy-12-[1-(4-hydroxy-3-methoxycyclohexyl)propan-2-yl]-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-11,27,37-trioxa-4-azatetracyclo[31.3.1.0⁴,⁹.0²⁶,²⁸]heptatriaconta-16,24,29-triene-2,3,10,14,20-pentone $$$$