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42 43 78 41 79 80 81 82 43 83 84 85 86 48 87 49 88 48 49 89 90 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 10 12 14 22 26 1 1 11 13 15 23 27 1 1 12 3 10 16 18 1 1 13 4 11 17 19 1 1 14 1 24 10 50 2 1 15 2 25 11 51 2 1 16 7 12 28 52 1 1 17 8 13 29 53 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 4.7095 7.7164 7.9191 10.0551 2.5381 8.1605 6.5124 10.2118 6.5432 6.0682 8.9443 6.9343 9.5047 5.7031 7.9282 6.9343 10.5644 7.6256 9.0416 7.4155 8.0242 5.8652 8.0051 6.4953 7.4862 5.2022 9.4047 6.0682 11.0468 5.7815 8.7359 5.2022 10.4631 4.3083 8.55 6.7203 10.8819 5.9771 11.8597 5.6681 4.999 12.602 12.8112 4.3083 10.6702 3.4022 8.8576 3.4022 9.8891 5.446 7.0843 7.3593 11.3613 8.1949 7.9753 9.6339 8.9623 5.2704 6.4568 7.5071 7.5764 6.4668 5.6697 11.4985 11.5426 5.5899 5.1751 8.8966 8.1619 6.0597 7.2951 7.0488 11.1149 10.3565 8.1311 10.674 5.6957 11.8281 6.2156 5.2864 4.4732 4.7667 12.2728 13.1766 13.4308 12.7257 4.3154 11.2602 2.8665 10.0386 2 8.3293 0.7943 -2.9127 2.4118 -0.3036 1.714 -5.2309 3.2291 0.2625 -0.7455 1.7382 -1.9888 2.2382 -1.1385 0.8138 -1.9207 3.2382 -1.1849 1.5387 -0.2316 0.578 -0.187 2.1081 -0.8324 0.231 -1.0033 2.2382 -2.9444 3.7382 -2.1296 2.9037 0.4658 3.2382 -3.0153 1.7035 -3.4906 4.2072 1.0048 4.8764 0.7956 5.8274 5.0843 0.1255 1.1034 3.7728 -4.0635 2.2174 -4.5139 3.259 -4.7926 0.0037 -2.0219 3.9743 -0.889 1.2931 2.0507 -0.0483 0.3833 2.2832 2.2933 -0.4631 -1.2803 4.2131 4.2131 -2.5544 -1.7573 3.4934 2.7748 1.0646 0.7001 -1.1336 3.975 4.733 1.5793 1.334 2.9944 -0.3403 4.324 1.4148 6.1185 6.316 5.4128 4.5094 -0.3999 -0.1075 1.0809 1.7174 4.3928 -4.254 3.571 -5.3943 2.0219 -5.8274 8 8 5 6 5 6 5 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 12 13 14 15 16 17 20 20 21 26 26 27 27 32 33 34 35 44 45 46 47 24 25 22 23 3 4 50 51 52 53 21 24 25 32 34 33 35 44 45 46 47 48 49 48 49 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000018300001624480003C78C1830000162C58F1D000001E00100800000F7CE19E06308693C99600A003246244048288202120200899203ECC980F2662C6B19B87782BE5D011DBF807F0F0FF0FA000010000184000D08006900034A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>S</I>,7<I>S</I>,8<I>S</I>,12<I>R</I>,20<I>R</I>,24<I>R</I>,32<I>R</I>)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.1<SUP>8,14</SUP>.0<SUP>1,24</SUP>.0<SUP>2,32</SUP>.0<SUP>4,23</SUP>.0<SUP>5,21</SUP>.0<SUP>7,12</SUP>.0<SUP>8,20</SUP>.0<SUP>30,36</SUP>.0<SUP>18,37</SUP>]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H43N3O6/c44-25-7-5-21-13-27-39(46)15-23-24-16-40(47)28-14-22-6-8-26(45)34-30(22)38(40,10-12-43(28)18-20-3-4-20)36(49-34)32(24)41-31(23)35-37(39,29(21)33(25)48-35)9-11-42(27)17-19-1-2-19/h5-8,19-20,27-28,35-36,41,44-47H,1-4,9-18H2/t27-,28-,35+,36+,37+,38+,39-,40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 APSUXPSYBJVPPS-YAUKWVCOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 661.31518610 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H43N3O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 661.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1CN2CCC34C5C6=C(CC3(C2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)C9C12CCN(C(C1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C8=C(N6)[C@H]9[C@@]12CCN([C@@H]([C@@]1(C8)O)CC1=C2C(=C(C=C1)O)O9)CC1CC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 122 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 661.31518610 49 8 8 0 0 0 0 0 1 -1