9849735 -OEChem-10051722493D 73 76 0 1 0 0 0 0 0999 V2000 -2.9539 -1.6829 0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 -3.1264 0.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5605 2.9707 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 2.1912 -2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.9567 -2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -3.9353 -1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -3.4061 -0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6777 -1.8250 2.9276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9528 0.6557 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3473 1.9674 0.3806 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5749 1.8374 -0.9533 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7630 0.5615 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 -0.0190 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3177 1.0160 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -0.8541 0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5253 -0.3419 0.9572 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5865 3.2747 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 2.8916 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 3.7373 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6013 2.6854 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1726 -2.3541 -0.0329 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1978 -0.3847 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1379 1.3358 -1.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 -0.7178 1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1247 0.5930 -1.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -1.1829 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -2.6273 -1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.6559 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5154 -2.3085 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 -0.6525 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -3.7028 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 -4.2695 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 1.5978 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1095 1.1663 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 1.4566 2.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 0.8794 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6781 2.4492 2.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1885 1.8229 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 1.2617 -1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 0.1347 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3633 0.5717 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -0.2091 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 3.3313 -2.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 3.9130 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 4.8015 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6685 3.5012 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6465 2.2141 1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3942 3.7351 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 2.6885 2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8699 -2.8202 0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 0.3341 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 -1.1499 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3609 -1.2369 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -2.5545 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -1.9270 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 -1.2947 0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8273 1.6735 -2.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -4.2809 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -4.1857 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 -3.6729 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 -5.2878 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -4.2337 -3.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -3.5902 -3.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 2.6243 0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2797 1.4165 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 0.6664 -1.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 2.2364 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9576 0.4950 2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5994 -0.1595 0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 2.2868 3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 3.4330 2.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0802 1.5496 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0030 2.8761 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 29 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 18 2 0 0 0 0 4 23 2 0 0 0 0 5 25 1 0 0 0 0 5 57 1 0 0 0 0 6 27 1 0 0 0 0 6 32 1 0 0 0 0 7 28 2 0 0 0 0 8 29 2 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 24 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 26 28 1 0 0 0 0 26 30 2 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 31 1 0 0 0 0 30 56 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 35 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 37 2 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > DB12601 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIUASFSNWYMDFS-NILGECQDSA-N/SDF?record_type=3d > COC[C@H]1OC(=O)\C(=C\N(CC=C)CC=C)C2=C(O)C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(C)=O)[C@@]12C > InChI=1S/C29H35NO8/c1-7-11-30(12-8-2)14-17-23-26(34)25(33)22-18-9-10-20(32)28(18,4)13-19(37-16(3)31)24(22)29(23,5)21(15-36-6)38-27(17)35/h7-8,14,18-19,21,34H,1-2,9-13,15H2,3-6H3/b17-14+/t18-,19+,21+,28-,29-/m0/s1 > QIUASFSNWYMDFS-NILGECQDSA-N > C29H35NO8 > 525.598 > 525.236267091 > 7 > 73 > 54.56900145683146 > 1 > 1 > 0 > 0 > (2R,3S,6E,11R,15S,17R)-6-{[bis(prop-2-en-1-yl)amino]methylidene}-8-hydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9,14-trioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl acetate > 2.76 > 2.513887303999999 > -4.29 > 1 > 4 > 0 > 19.708467705198835 > 8.489856708941462 > -2.7581267023797547 > 119.44000000000003 > 141.1477 > 9 > 0 > 2.67e-02 g/l > (2R,3S,6E,11R,15S,17R)-6-{[bis(prop-2-en-1-yl)amino]methylidene}-8-hydroxy-3-(methoxymethyl)-2,15-dimethyl-5,9,14-trioxo-4-oxatetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7-dien-17-yl acetate > 0 $$$$