10985437 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 14 14 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 6 6 7 8 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 21 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 5 28 29 30 7 31 32 33 13 16 16 25 21 22 34 23 22 25 48 41 49 41 14 15 22 17 20 15 16 50 17 51 18 52 53 19 21 54 20 23 24 55 56 26 27 57 58 59 27 60 41 35 36 61 37 38 62 39 40 63 42 43 64 44 45 65 46 47 66 85 86 87 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 14 12 15 16 50 1 1 15 12 17 14 51 2 1 16 3 4 14 18 1 1 18 16 21 19 54 2 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 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 8.5034 11.0185 5.7583 5.9772 8.4511 2.5592 10.0809 3.9951 5.8263 11.2141 9.8639 4.116 6.4949 5.015 4.186 6.236 4.4616 7.5077 8.2849 7.9265 7.5601 3.5568 9.3111 8.5695 6.3998 9.9728 9.5995 8.5558 9.502 7.5048 11.9562 11.3661 10.671 2 7.7171 9.4468 10.0467 9.956 7.0508 6.9602 10.2258 12.726 12.124 12.3519 10.7278 11.3092 10.3234 4.8301 11.8404 5.3876 3.4813 4.4566 3.8473 8.0741 6.9447 7.3788 8.3406 6.8383 6.9077 10.5848 8.0033 9.1644 6.8856 12.5375 10.7549 10.0896 7.3794 7.1971 8.0548 9.1653 9.9992 9.7282 9.5267 10.3844 10.5667 10.5085 10.2375 9.4036 6.4984 6.7693 7.6032 7.4801 6.6225 6.4402 1.486 1.6533 2.514 12.3303 13.2033 13.1217 12.7352 12.2281 11.5128 12.2478 12.9631 12.456 10.2505 10.3321 11.2051 11.7865 11.705 10.832 10.9048 10.108 9.7421 4.8842 4.2125 4.7761 12.3238 12.2288 11.3571 -2.4236 0.1875 2.7709 -0.1436 -1.4249 -1.2414 -0.1601 -2.21 -1.8691 2.882 3.9668 -0.4821 1.7882 -0.0433 0.5159 0.8223 1.4771 0.0277 0.657 1.5906 -0.9709 -1.3112 0.4782 2.4101 -1.0499 1.2826 2.2551 -3.4222 -2.3712 -2.4759 0.535 -0.7502 1.1252 -2.0705 -3.9668 -3.8762 -3.2099 -1.4802 -3.3669 -1.6372 3.0346 -0.1032 1.5209 -0.918 -1.52 1.895 2.0628 -1.782 3.6616 -0.8073 0.9912 2.0971 1.5609 -0.2245 -0.8954 -1.5639 2.9863 -1.4883 -0.6943 1.1833 -3.1407 -1.8513 -2.5084 0.7505 -0.6461 0.9097 -3.4469 -4.3045 -4.4868 -4.4286 -4.1577 -3.3238 -3.5476 -3.7299 -2.8722 -1.7617 -0.9278 -1.1988 -3.0854 -3.9193 -3.6484 -1.2996 -1.1173 -1.9749 -1.7238 -2.5845 -2.4172 -0.5805 -0.4989 0.3741 1.4168 2.1321 1.6249 -1.5292 -1.0221 -0.3068 -1.1243 -1.9973 -1.9157 1.4992 2.3723 2.2907 2.2783 2.6442 1.8473 -1.1643 -1.7279 -2.3996 3.2733 4.1449 4.0499 6 6 5 6 8 8 8 8 8 8 14 15 16 18 19 19 20 23 24 26 50 51 4 21 20 23 24 26 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C0C0000000000000000000016000000000000003C5880000580160000B10000001E10040040000D2CE1B80772CE83100401880224D258008200002522002088010E6CC81A6632C0F59BB5310867C619DCE987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9R,10S,12S)-9-(methoxymethoxy)-6-triisopropylsilyloxy-8-(triisopropylsilyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-9-(methoxymethoxy)-6-tri(propan-2-yl)silyloxy-8-[tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8<I>R</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-9-(methoxymethoxy)-6-tri(propan-2-yl)silyloxy-8-[tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9R,10S,12S)-9-(methoxymethoxy)-6-tri(propan-2-yl)silyloxy-8-[tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (8R,9R,10S,12S)-9-(methoxymethoxy)-6-tri(propan-2-yl)silyloxy-8-[tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-9-(methoxymethoxy)-6-triisopropylsilyloxy-8-(triisopropylsilyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H62N2O9Si2/c1-21(2)48(22(3)4,23(5)6)45-19-28-32-29(37-18-30-33(38(30)35(40)43-15)36(28,47-37)44-20-41-13)16-27(34(39)42-14)17-31(32)46-49(24(7)8,25(9)10)26(11)12/h16-17,21-26,28,30,33H,18-20H2,1-15H3/t28-,30-,33-,36+,38?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RRGUALLDHCPQPR-QTPGVVNVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 722.39938463 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H62N2O9Si2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[Si](C(C)C)(C(C)C)OCC1C2=C(C=C(C=C2O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC)N3CC4C(C1(O3)OCOC)N4C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)[Si](C(C)C)(C(C)C)OC[C@H]1C2=C(C=C(C=C2O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OC)N3C[C@H]4[C@@H]([C@@]1(O3)OCOC)N4C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 722.39938463 49 4 4 0 0 0 0 0 1 -1