Mrv1572004221605382D 81 84 0 0 1 0 999 V2000 -3.5740 -3.7173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -5.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9521 -3.3008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -0.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2653 -0.8435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3121 -1.5323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4124 -0.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -3.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 -4.5589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1372 -3.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3126 -3.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8758 -2.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 -2.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6145 -1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -1.7027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 -0.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3206 -1.1156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -2.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 -2.4309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2476 -4.1099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -5.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -3.9633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4785 -3.2158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 -1.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0389 -5.2168 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1276 -3.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 -1.2593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -2.4592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6445 -4.6728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2593 0.1478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6344 -3.2158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6540 -3.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6024 -0.3402 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5465 -4.5664 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9153 -2.5159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6468 -1.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -2.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1609 -3.1308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0782 -5.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -1.7594 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0900 -0.8653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5276 -1.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7031 -1.7594 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6835 -1.7877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3484 -5.9815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6908 -3.9724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 -5.3565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2591 -0.2746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 -1.5468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -3.1024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -5.9474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9231 -0.9642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -1.2588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -2.9539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -3.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 -2.5443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0717 0.2915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 -4.9659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -1.0311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2663 -2.4592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0712 -2.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 -1.6177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 -2.4026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -0.9461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -1.7310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 0.8397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 0.5182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7572 -2.6664 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1022 -1.9941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 -4.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1828 -3.9891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 0.9636 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -3.2657 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -3.2180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 0.2342 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -3.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 -1.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2467 -2.4876 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 14 2 0 0 0 0 17 16 2 0 0 0 0 28 2 1 0 0 0 0 29 3 1 0 0 0 0 30 18 1 0 0 0 0 30 19 1 0 0 0 0 30 20 2 0 0 0 0 31 21 1 0 0 0 0 31 22 2 0 0 0 0 32 23 1 0 0 0 0 32 24 1 0 0 0 0 33 16 1 0 0 0 0 33 18 1 0 0 0 0 34 21 1 0 0 0 0 34 25 1 0 0 0 0 35 23 1 0 0 0 0 35 26 1 0 0 0 0 36 19 1 0 0 0 0 36 27 1 0 0 0 0 37 25 1 0 0 0 0 37 28 1 6 0 0 0 38 26 1 0 0 0 0 39 15 1 0 0 0 0 40 20 1 0 0 0 0 41 22 1 0 0 0 0 42 24 1 0 0 0 0 43 31 1 0 0 0 0 44 4 1 0 0 0 0 44 5 1 0 0 0 0 44 17 1 0 0 0 0 45 6 1 0 0 0 0 45 7 1 0 0 0 0 45 38 1 0 0 0 0 46 27 1 0 0 0 0 46 45 1 0 0 0 0 47 43 1 0 0 0 0 47 44 1 0 0 0 0 28 48 1 1 0 0 0 49 29 2 0 0 0 0 32 50 1 6 0 0 0 51 39 2 0 0 0 0 52 40 2 0 0 0 0 53 41 2 0 0 0 0 54 42 2 0 0 0 0 46 55 1 6 0 0 0 47 56 1 1 0 0 0 57 8 1 0 0 0 0 57 40 1 0 0 0 0 58 9 1 0 0 0 0 58 41 1 0 0 0 0 59 29 1 0 0 0 0 38 59 1 1 0 0 0 60 33 1 0 0 0 0 60 36 1 0 0 0 0 61 37 1 0 0 0 0 61 42 1 0 0 0 0 62 39 1 0 0 0 0 43 62 1 1 0 0 0 63 35 1 0 0 0 0 63 46 1 0 0 0 0 64 34 1 0 0 0 0 64 47 1 0 0 0 0 65 12 1 0 0 0 0 66 13 1 0 0 0 0 67 14 1 0 0 0 0 68 15 1 0 0 0 0 69 16 1 0 0 0 0 70 17 1 0 0 0 0 71 20 1 0 0 0 0 72 22 1 0 0 0 0 28 73 1 1 0 0 0 32 74 1 6 0 0 0 33 75 1 1 0 0 0 34 76 1 1 0 0 0 35 77 1 6 0 0 0 36 78 1 1 0 0 0 37 79 1 6 0 0 0 38 80 1 6 0 0 0 43 81 1 1 0 0 0 M END > CHEM019323 > chemdb > [H]C(CCC)=C([H])C([H])=C([H])C(=O)O[C@@]1([H])\C(C[C@@]2([H])C[C@@]([H])(OC(=O)C[C@]([H])(O)C[C@]3([H])C[C@]([H])(OC(C)=O)C(C)(C)[C@](O)(C[C@]4([H])C\C(C[C@@]([H])(O4)\C([H])=C([H])/C(C)(C)[C@]1(O)O2)=C(/[H])C(=O)OC)O3)[C@@]([H])(C)O)=C(/[H])C(=O)OC > InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16-,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1 > MJQUEDHRCUIRLF-MEBWOBETSA-N > C47H68O17 > 905.044 > 904.44565073 > 12 > 132 > 96.08353015032647 > 0 > 4 > 0 > 0 > (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.1³,⁷.1¹¹,¹⁵]nonacos-8-en-12-yl (2E,4E)-octa-2,4-dienoate > 2.86 > 5.039990318333333 > -5.18 > 1 > 4 > 0 > 11.575660975406128 > 10.585157638260217 > -2.8358312834899726 > 240.10999999999987 > 233.05060000000003 > 13 > 0 > 5.95e-03 g/l > bryostatins > 0 > Bryostatin 1 > 83314-01-6 $$$$