70150828 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 14 8 8 8 8 8 8 7 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 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 3 3 4 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 16 16 17 17 18 18 19 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 27 27 29 29 30 30 30 31 31 32 33 34 35 35 35 36 36 12 23 24 25 27 28 17 34 21 28 32 61 34 13 14 21 15 26 36 64 65 12 13 15 20 37 38 15 19 17 18 19 22 28 21 27 39 26 29 30 40 41 42 43 44 45 46 47 48 49 50 31 51 52 32 53 54 55 56 33 57 33 58 35 36 59 60 62 63 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 1 1 1 1 1 1 1 1 1 17 3 16 22 28 3 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 2.9957 6.5079 8.4019 3.8939 8.2779 4.3536 8.3819 4.7599 6.0375 11.3817 4.428 3.9915 4.0229 5.6259 5.4167 6.492 7.402 5.6259 6.492 4.5929 4.7599 7.8919 2 3.0879 2.9036 5.6228 5.6099 7.41 4.1382 7.3819 6.2694 4.7647 5.8375 8.8918 9.8918 10.3817 3.6574 3.4864 7.0289 8.3622 8.3714 1.9429 1.3826 2.0571 2.4705 3.145 3.7053 3.521 2.8464 2.2862 5.3918 5.0007 3.5209 6.8486 7.0657 7.9152 6.8853 6.2034 10.4768 9.7912 4.7157 9.7967 10.4823 11.6854 11.6978 -0.8268 4.8485 3.2745 3.2792 4.8243 -4.3452 1.5426 1.7792 -0.5214 1.5079 0.2043 -0.7346 1.1121 1.2792 0.3074 2.7792 3.2861 3.2792 1.7792 -1.5775 2.7792 2.4143 -0.9189 -1.8225 0.169 -1.4702 4.3207 4.3277 -2.5556 1.5541 -2.3334 -3.4336 -3.3217 2.4027 2.3912 1.5194 1.613 0.8014 1.4692 2.0103 2.8073 -0.3016 -0.9761 -1.5363 -1.8797 -2.4399 -1.7654 0.2261 0.7863 0.1118 4.9011 4.2052 -2.6127 1.8703 1.0208 1.2379 -2.262 -3.8222 2.5965 3.003 -4.8485 1.3141 0.9076 0.9674 2.0412 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 9 9 11 11 12 14 16 16 17 18 20 20 26 29 31 32 14 21 15 26 12 15 20 19 18 19 22 21 26 29 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38080000000000000000000000000001600000003C4081000000000058B1F000001E10100800000C4CE1BE0672CEF3481601A80325F25C028280202122200898A17E6CD80966FEC2F19796700866F611CAF907B0C0F00E00400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3-aminopropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-aminopropanoic acid (19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.0<SUP>2,11</SUP>.0<SUP>4,9</SUP>.0<SUP>15,20</SUP>]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3-aminopropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19-ethyl-7-hydroxy-14,18-dioxo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) 3-aminopropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [19-ethyl-7-oxidanyl-14,18-bis(oxidanylidene)-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-azanylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-aminopropionic acid (19-ethyl-7-hydroxy-14,18-diketo-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H29N3O6Si/c1-5-26(35-21(31)8-9-27)18-11-20-22-16(12-29(20)24(32)17(18)13-34-25(26)33)23(36(2,3)4)15-10-14(30)6-7-19(15)28-22/h6-7,10-11,30H,5,8-9,12-13,27H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXMFIYLJRNTRDS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.18256219 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H29N3O6Si Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[Si](C)(C)C)OC(=O)CCN SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)[Si](C)(C)C)OC(=O)CCN Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.18256219 36 1 0 1 0 0 0 0 1 -1