10952576 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 14 14 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 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 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 20 22 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 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 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 5 26 27 28 7 30 31 32 12 15 15 24 20 21 39 22 21 24 47 40 13 14 21 16 19 14 15 48 16 49 17 50 51 18 20 52 19 22 23 53 54 25 29 55 56 57 29 58 33 34 59 35 36 60 37 38 61 40 41 42 62 43 44 63 45 46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 13 11 14 15 48 1 1 14 11 16 13 49 2 1 15 3 4 13 17 1 1 17 15 20 18 52 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 8.5034 11.0185 5.7583 5.9772 8.4511 2.5592 10.0809 3.9951 5.8263 11.2141 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 8.5558 9.502 7.5048 9.5995 11.9562 11.3661 10.671 7.7171 9.4468 10.0467 9.956 7.0508 6.9602 2 10.2258 12.726 12.124 12.3519 10.7278 11.3092 10.3234 4.8301 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 7.7863 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 10.0014 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 -2.2464 0.3646 2.948 0.0335 -1.2478 -1.0643 0.0171 -2.0328 -1.692 3.0591 -0.305 1.9654 0.1338 0.693 0.9994 1.6542 0.2048 0.8341 1.7677 -0.7938 -1.1341 0.6553 2.5872 -0.8728 1.4598 -3.2451 -2.1941 -2.2988 2.4322 0.7122 -0.573 1.3023 -3.7897 -3.6991 -3.0328 -1.3031 -3.1898 -1.4601 -1.8933 3.2118 0.0739 1.698 -0.7409 -1.3429 2.0721 2.2399 -1.6048 -0.6302 1.1683 2.2742 1.738 -0.0474 -0.7183 -1.3867 3.1634 -1.3112 -0.5172 1.3604 -2.9636 -1.6741 -1.7464 0.9276 -0.469 1.0868 -3.2698 -4.1274 -4.3097 -4.2515 -3.9806 -3.1466 -3.3705 -3.5528 -2.6951 -1.5846 -0.7507 -1.0216 -2.9083 -3.7422 -3.4713 -1.1224 -0.9401 -1.7978 -1.5466 -2.4073 -2.24 3.7897 -0.4034 -0.3218 0.5512 1.5939 2.3092 1.802 -1.3521 -0.845 -0.1297 -0.9471 -1.8202 -1.7386 1.6764 2.5494 2.4678 2.4554 2.8213 2.0245 -0.9872 -1.5508 -2.2225 6 6 5 6 8 8 8 8 8 8 13 14 15 17 18 18 19 22 23 25 48 49 4 20 19 22 23 25 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C0C0000000000000000000016000000000000003C5880000580160000B10000001E10040040000D2CE1B80772CE8310040188022C52D8008200002522002088010E6CC81A6632C0D593B5310867C619DCC987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-triisopropylsilyloxy-8-(triisopropylsilyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-4-formyl-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-11-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8<I>R</I>,9<I>R</I>,10<I>S</I>,12<I>S</I>)-4-formyl-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-11-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-4-formyl-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-11-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (8R,9R,10S,12S)-4-methanoyl-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-11-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-triisopropylsilyloxy-8-(triisopropylsilyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H60N2O8Si2/c1-21(2)46(22(3)4,23(5)6)43-19-28-32-29(15-27(18-38)16-31(32)44-47(24(7)8,25(9)10)26(11)12)36-17-30-33(37(30)34(39)41-14)35(28,45-36)42-20-40-13/h15-16,18,21-26,28,30,33H,17,19-20H2,1-14H3/t28-,30-,33-,35+,37?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JEOVZHSQWXSLEM-ZUJOKWGISA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 692.38881995 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H60N2O8Si2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 693.0 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)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)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 95.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 692.38881995 47 4 4 0 0 0 0 0 1 -1