71079820 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 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 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 8 9 9 10 10 12 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 20 21 23 23 23 24 24 25 25 25 26 26 27 28 16 19 22 17 22 27 45 8 10 17 11 21 9 29 30 11 14 11 15 13 15 16 17 19 18 20 31 22 23 21 24 32 33 25 34 35 26 36 37 38 27 39 40 41 42 28 43 28 44 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 16 1 22 12 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 7.8242 5.9302 3.3162 7.7002 3.776 4.1822 5.4598 3.4452 3.8503 5.0482 4.839 5.9143 5.0482 3.4138 5.9143 6.8243 4.1822 4.0152 5.0322 2.4181 5.0451 6.8323 7.3142 3.5606 2 5.6917 4.187 5.2598 3.0798 2.9087 6.4512 4.8142 4.423 2.469 1.8184 6.7737 7.618 7.8547 2.9432 1.4368 1.7408 2.5632 6.3076 5.6257 4.138 3.2745 4.8485 3.2792 4.8243 -4.3452 1.7792 -0.5214 1.1121 0.2043 1.2792 0.3074 2.7792 3.2792 -0.7346 1.7792 3.2861 2.7792 -1.5775 4.3207 -0.8268 -1.4702 4.3277 2.4143 -2.5556 -1.7352 -2.3334 -3.4336 -3.3217 1.613 0.8014 1.4692 4.9011 4.2052 -0.2089 -0.6693 2.1105 1.8738 2.7181 -2.6127 -1.476 -2.2984 -1.9944 -2.262 -3.8222 -4.8485 8 8 8 8 8 8 8 8 8 8 8 6 8 8 8 8 8 8 6 6 7 7 9 9 10 12 12 13 14 16 18 18 21 24 26 27 10 17 11 21 11 14 15 13 15 17 18 1 21 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 2021.05.07 808 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 1 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-ethyl-7-hydroxy-19-iodo-19-methyl-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-ethyl-7-hydroxy-19-iodo-19-methyl-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-ethyl-7-hydroxy-19-iodo-19-methyl-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-ethyl-7-hydroxy-19-iodo-19-methyl-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-ethyl-19-iodanyl-19-methyl-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-ethyl-7-hydroxy-19-iodo-19-methyl-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/C21H17IN2O4/c1-3-11-12-6-10(25)4-5-16(12)23-18-13(11)8-24-17(18)7-15-14(19(24)26)9-28-20(27)21(15,2)22/h4-7,25H,3,8-9H2,1-2H3/t21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXTBUQOACIGCHK-OAQYLSRUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.02330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H17IN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 488.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(C)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(C)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 2021.05.07 488.02330 28 1 1 0 0 0 0 0 1 -1