Mrv0541 04121514232D 72 76 0 0 0 0 999 V2000 12.8322 -2.0062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8464 -1.1813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5679 -0.7812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1392 -0.7565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4177 -1.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7105 -0.7318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0060 0.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8208 0.1676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4867 0.6795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6719 0.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4032 1.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9443 1.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5933 1.4876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 0.8649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3449 1.2897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3592 2.1146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6234 0.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6092 0.0647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -0.0645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 0.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -0.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 -1.1305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -1.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 -2.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 -1.4758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 -2.0985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 -2.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7457 -2.8785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2045 -3.5012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3947 -3.3439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -3.8094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7749 -3.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9651 -2.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -2.4066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -2.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5555 -3.0358 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5413 -3.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8198 -4.2608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -4.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2342 -5.1103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 -5.5104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 -6.3353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -6.7354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0698 -6.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 -6.7107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -5.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -5.0856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 -3.8854 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4893 -4.5264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1938 -5.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3041 -4.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8234 -5.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 -5.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0472 -6.4496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7516 -7.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9368 -7.3491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 -8.1193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4175 -6.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7131 -5.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5997 -3.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4095 -3.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6782 -4.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9507 -3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7605 -3.3189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0293 -4.0989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6819 -2.3816 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4034 -1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1107 -2.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7823 1.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2630 2.0908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5971 1.5789 0.0000 C 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 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 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 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 30 36 1 0 0 0 0 28 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 2 0 0 0 0 42 48 1 0 0 0 0 40 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 2 0 0 0 0 54 60 1 0 0 0 0 52 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 5 68 1 0 0 0 0 68 69 2 0 0 0 0 9 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 M END > CHEM028078 > chemdb > CC(C)CC1NC(=O)C(NC(=O)CNC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)C(CO)NC1=O)C(C)C > InChI=1S/C50H65N9O13/c1-27(2)20-35-44(66)57-39(26-60)47(69)54-36(21-29-7-13-32(61)14-8-29)45(67)53-37(22-30-9-15-33(62)16-10-30)46(68)56-38(23-31-11-17-34(63)18-12-31)50(72)59-19-5-6-40(59)48(70)52-24-41(64)51-25-42(65)58-43(28(3)4)49(71)55-35/h7-18,27-28,35-40,43,60-63H,5-6,19-26H2,1-4H3,(H,51,64)(H,52,70)(H,53,67)(H,54,69)(H,55,71)(H,56,68)(H,57,66)(H,58,65) > UJEMFVIJLNQIEH-UHFFFAOYSA-N > C50H65N9O13 > 1000.12 > 999.470183189 > 13 > 137 > 99.10419621100664 > 0 > 12 > 0 > 0 > 15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-(propan-2-yl)-octacosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone > 1.11 > -0.5405553340000009 > -4.24 > 1 > 5 > 0 > 9.500941428428327 > 9.024818151474847 > -5.958331586759226 > 334.0299999999999 > 258.39050000000003 > 10 > 0 > 5.80e-02 g/l > 15-(hydroxymethyl)-18,21,24-tris[(4-hydroxyphenyl)methyl]-9-isopropyl-12-(2-methylpropyl)-icosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone > 0 > Cyclosquamosin E $$$$