Mrv1652306242107403D 71 75 0 0 0 0 999 V2000 -5.2685 -4.6276 1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 -3.2634 1.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 -2.8381 1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 -3.7460 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -3.3176 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -1.9921 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -1.2751 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.0608 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6331 0.1611 0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 1.3580 0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9974 1.6469 -0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 1.7850 -0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 1.6611 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 2.0799 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -1.0687 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4468 -1.5016 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 1.0050 0.2086 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3858 2.2069 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 3.4493 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8233 3.7214 1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 4.6062 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9702 0.3957 -0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 1.0810 -0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1371 2.3396 -0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 0.3796 -0.3742 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6145 1.1293 -1.0253 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2407 0.1723 -2.0283 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7265 -1.1950 -1.6415 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4286 -0.8802 -1.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 -1.5856 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -2.8157 -1.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.9863 -0.7184 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0607 -1.1609 -1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 -1.8048 0.4511 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1138 -1.5354 1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -2.7262 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 -4.9646 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3274 -4.7928 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0250 -5.2023 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -4.8106 1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5965 -4.0189 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2972 1.2112 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 2.2378 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 1.7608 -1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2462 2.2688 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 2.0715 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7391 0.6209 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 2.6213 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 1.1047 -2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 2.7011 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 -0.7932 1.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 1.4217 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 2.0753 -1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 4.7654 1.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 3.5996 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 3.0940 2.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 5.2651 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 5.2348 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3837 4.3236 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7012 0.1785 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 1.3430 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 2.0511 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3322 0.1646 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 0.3918 -3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6357 -1.8363 -2.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -1.7119 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5782 -1.3332 -2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 -2.8558 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2748 -2.5628 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8016 -3.4039 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 -3.1394 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 9 15 1 0 0 0 0 15 16 2 0 0 0 0 8 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 17 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 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 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 6 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 16 3 1 0 0 0 0 32 22 1 0 0 0 0 15 6 1 0 0 0 0 29 25 1 0 0 0 0 34 7 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 4 40 1 0 0 0 0 5 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 1 0 0 0 18 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 25 60 1 1 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 6 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > NP0010653 > NP-MRD > [H]O[C@]12N(C(=O)[C@@]3([H])N(C1=O)C([H])([H])C([H])([H])C3([H])[H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C1=C(C3=C([H])C([H])=C(OC([H])([H])[H])C([H])=C3N1C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]2([H])OC([H])([H])[H] > InChI=1S/C28H35N3O5/c1-16(2)11-13-29-21-15-18(35-5)9-10-19(21)23-24(29)22(14-17(3)4)31-26(32)20-8-7-12-30(20)27(33)28(31,34)25(23)36-6/h9-11,14-15,20,22,25,34H,7-8,12-13H2,1-6H3/t20-,22-,25-,28-/m0/s1 > ZWMOSRAJNUGNFO-RZVQSFSYSA-N > C28H35N3O5 > 493.604 > 493.257671239 > 5 > 71 > 55.545523608869786 > 1 > 1 > 0 > 0 > (1S,2S,12S,15S)-1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione > 2.72 > 3.384520016333333 > -3.61 > 0 > 5 > 0 > 19.771933758227433 > 10.122523908092802 > -4.063315031435526 > 84.24000000000001 > 138.08579999999998 > 5 > 1 > 1.20e-01 g/l > (1S,2S,12S,15S)-1-hydroxy-2,7-dimethoxy-10-(3-methylbut-2-en-1-yl)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione > 0 > NP0010653 > Prenylcyclotryprostatin B $$$$