441871 -OEChem-04222423012D 88 93 0 1 0 0 0 0 0999 V2000 8.7497 2.1172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 1.4645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5620 -0.7512 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -3.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 6.1914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -3.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4164 0.7555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 6.7232 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -6.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -5.4132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -3.9132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7643 2.2870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8963 2.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7681 1.2870 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9040 0.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8920 -0.2579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1018 3.7563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0322 2.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 1.2804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4987 2.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6801 0.7837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0901 3.8632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7920 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 -0.2579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0284 3.2803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -0.7822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0279 0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 4.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -1.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -2.4132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4534 4.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7381 5.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4241 -0.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 5.0298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.9132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0897 5.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -4.9132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.2940 -0.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -5.4132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -3.9132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2690 -4.9132 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -3.4132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6385 0.3559 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 4.3357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8179 2.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4221 2.1703 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4251 1.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 0.6969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8661 2.4575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0340 3.2698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 0.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8824 1.3698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6790 4.0572 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 4.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2260 0.0573 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3363 3.8185 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4902 3.5883 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 2.7422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -0.1961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -0.8812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 0.7812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 0.5575 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -0.2903 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1464 2.5937 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3357 1.2547 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -1.7539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7137 -2.4483 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 -2.1729 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 -2.7222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 3.6980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 5.5799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1765 4.8996 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9881 -1.2771 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8333 -1.0437 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5998 -0.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -5.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -3.2932 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -5.5332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -6.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -2.9382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -6.7232 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -6.0332 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 66 1 0 0 0 0 15 2 1 1 0 0 0 2 67 1 0 0 0 0 25 3 1 1 0 0 0 3 35 1 0 0 0 0 32 4 1 1 0 0 0 37 4 1 1 0 0 0 5 34 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 42 1 0 0 0 0 7 35 2 0 0 0 0 8 38 2 0 0 0 0 39 9 1 6 0 0 0 9 83 1 0 0 0 0 41 10 1 1 0 0 0 10 86 1 0 0 0 0 43 11 1 6 0 0 0 11 87 1 0 0 0 0 12 44 1 0 0 0 0 12 88 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 1 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 6 0 0 0 17 24 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 1 0 0 0 18 23 1 0 0 0 0 18 29 1 1 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 30 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 32 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 33 36 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 39 41 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 40 79 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 1 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 441871 > 1 > 1280 > 12 > 6 > 6 > AAADcfB8PAAAAAAAAAAAAAAAAAAAAYAAAAA0YIECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAACAAgIAAICAAAAEgZFAIAIQAiUAAFgAAPoYPA4PwPgAAAAAAAAADAAAYQADCAAYAADAAAAA== > [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate > acetic acid [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] ester > [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate > [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate > [(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-8,14-bis(oxidanyl)-17-(6-oxidanylidenepyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] ethanoate > acetic acid [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-yl] ester > InChI=1S/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19(7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26(37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1-3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1 > LSMIOFMZNVEEBR-ICLSSMQGSA-N > -0.4 > 620.28327683 > C32H44O12 > 620.7 > CC(=O)OC1CC2(C(CCC3(C2(CCC3C4=COC(=O)C=C4)O)C)C5(C1=CC(CC5)OC6C(C(C(C(O6)CO)O)O)O)C)O > CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC(=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O > 192 > 620.28327683 > 0 > 44 > 13 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 13 1 5 41 10 5 43 11 6 14 26 5 16 45 6 17 28 5 18 29 5 15 2 5 29 33 8 29 34 8 25 3 5 33 36 8 36 38 8 32 4 5 37 4 5 42 44 5 5 34 8 5 38 8 39 9 6 $$$$