70909923 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 53 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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 14 14 15 17 17 18 18 19 19 19 20 20 22 22 22 23 24 24 24 25 25 26 26 26 27 27 28 29 12 18 21 16 21 28 48 8 9 16 13 23 13 15 10 30 31 13 17 12 14 15 19 21 16 18 32 20 22 33 34 24 35 36 23 25 26 37 38 27 39 40 41 28 42 43 44 45 29 46 29 47 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 12 1 11 19 21 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 7.3142 5.9302 3.3162 7.7002 3.776 4.1822 5.4598 5.0482 3.4452 3.8503 5.9143 6.8243 4.839 5.0482 5.9143 4.1822 3.4138 5.0322 7.8242 4.0152 6.8323 2.4181 5.0451 8.3142 3.5606 2 5.6917 4.187 5.2598 3.0798 2.9087 6.4512 4.8142 4.423 8.4092 7.7236 2.469 1.8184 7.7737 8.6179 8.8546 2.9432 1.4368 1.7408 2.5632 6.3076 5.6257 4.138 2.4143 4.8485 3.2792 4.8243 -4.3452 1.7792 -0.5214 1.2792 1.1121 0.2043 2.7792 3.2861 0.3074 3.2792 1.7792 2.7792 -0.7346 4.3207 3.2745 -1.5775 4.3277 -0.8268 -1.4702 2.4027 -2.5556 -1.7352 -2.3334 -3.4336 -3.3217 1.613 0.8014 1.4692 4.9011 4.2052 3.4798 3.8863 -0.2089 -0.6693 2.099 1.8623 2.7065 -2.6127 -1.476 -2.2984 -1.9944 -2.262 -3.8222 -4.8485 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 8 8 6 6 7 7 8 10 10 11 11 12 14 17 20 20 23 25 27 28 8 16 13 23 15 13 17 14 15 1 16 20 23 25 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 824 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000002000000000000000000000001600000003C4081000000000058B1F000001E00200800000C0CE39E0632CEF3081600A80325F25C008280202122200898213E6CD80866F6C2F19396700866E611C8F907B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-10,19-diethyl-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)-10,19-diethyl-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>)-10,19-diethyl-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)-10,19-diethyl-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)-10,19-diethyl-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)-10,19-diethyl-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/C22H19IN2O4/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)4-2/h5-8,26H,3-4,9-10H2,1-2H3/t22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YEKMYBYHMBGUIG-JOCHJYFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.03895 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H19IN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)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(CC)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 79.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.03895 29 1 1 0 0 0 0 0 1 -1