70862039 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 53 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 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 7 7 8 8 9 9 9 10 10 11 11 13 13 13 14 14 15 15 16 18 19 19 20 20 21 21 21 22 24 24 25 25 25 26 26 27 28 29 29 29 30 30 30 18 20 23 18 29 17 23 27 49 10 11 17 12 22 10 12 14 31 32 12 16 15 16 18 19 21 17 20 33 23 22 24 34 35 25 36 37 26 27 38 39 40 41 28 42 28 43 30 44 45 46 47 48 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 18 1 13 3 23 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 7.3142 5.9302 7.8242 3.3162 7.7002 3.776 4.1822 5.4598 3.8503 3.4452 5.0482 4.839 5.9143 3.4138 5.0482 5.9143 4.1822 6.8243 4.0152 5.0322 2.4181 5.0451 6.8323 3.5606 2 5.6917 4.187 5.2598 8.3142 9.3141 3.0798 2.9087 6.4512 4.8142 4.423 2.469 1.8184 2.9432 1.4368 1.7408 2.5632 6.3076 5.6257 7.7291 8.4148 9.3069 9.934 9.3212 4.138 2.4143 4.8485 3.2745 3.2792 4.8243 -4.3452 1.7792 -0.5214 0.2043 1.1121 1.2792 0.3074 2.7792 -0.7346 3.2792 1.7792 2.7792 3.2861 -1.5775 4.3207 -0.8268 -1.4702 4.3277 -2.5556 -1.7352 -2.3334 -3.4336 -3.3217 2.4027 2.3912 1.613 0.8014 1.4692 4.9011 4.2052 -0.2089 -0.6693 -2.6127 -1.476 -2.2984 -1.9944 -2.262 -3.8222 2.1974 1.791 1.7712 2.384 3.0111 -4.8485 8 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 7 7 8 8 9 9 11 13 13 14 15 18 19 19 22 24 26 27 11 17 12 22 12 14 16 15 16 19 17 1 22 24 26 27 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 841 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000002000000000000000000000001600000003C4081000000000058B1F000001E00200800000C0CE39E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19796700866E611CAF907B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-heptaene-14,18-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-heptaene-14,18-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19<I>R</I>)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-heptaene-14,18-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-heptaene-14,18-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-19-ethoxy-10-ethyl-19-iodanyl-7-oxidanyl-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)-heptaene-14,18-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-19-ethoxy-10-ethyl-7-hydroxy-19-iodo-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)-heptaene-14,18-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H19IN2O5/c1-3-12-13-7-11(26)5-6-17(13)24-19-14(12)9-25-18(19)8-16-15(20(25)27)10-29-21(28)22(16,23)30-4-2/h5-8,26H,3-4,9-10H2,1-2H3/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WPCKWFSPIQGCJI-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.03387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19IN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(OCC)I)C2=NC5=C1C=C(C=C5)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@]4(OCC)I)C2=NC5=C1C=C(C=C5)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.03387 30 1 1 0 0 0 0 0 1 -1