70898485 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 17 18 18 19 19 20 21 22 22 23 23 24 24 26 26 27 28 29 29 29 30 30 30 20 22 25 16 20 41 27 48 25 10 11 16 13 21 24 29 30 13 17 12 31 32 13 18 15 17 20 16 22 33 19 34 21 23 25 26 35 36 24 27 37 38 28 39 28 40 42 43 44 45 46 47 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 20 1 14 4 25 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 8.1632 6.7792 4.1652 8.6732 4.625 8.5492 5.0312 6.3088 2.9957 5.8972 4.2942 4.6993 5.688 6.7633 5.8972 5.0312 6.7633 4.2628 4.8642 7.6733 5.8941 5.8812 4.4096 3.4138 7.6813 6.5407 5.036 6.1088 2 3.5734 3.9288 3.7577 7.3002 3.6454 5.6632 5.272 3.4647 2.8141 7.1566 6.4747 8.977 1.9429 1.3826 2.0571 3.0673 3.9316 4.0795 4.987 2.4143 4.8485 3.2792 3.2745 -4.3452 4.8243 1.7792 -0.5214 -3.5562 1.2792 1.1121 0.2043 0.3074 2.7792 3.2792 2.7792 1.7792 -0.7346 -1.5775 3.2861 -1.4702 4.3207 -2.5556 -2.6477 4.3277 -2.3334 -3.4336 -3.3217 -3.6483 -4.3724 1.613 0.8014 1.4692 -0.7918 4.9011 4.2052 -2.0298 -2.4903 -2.262 -3.8222 2.734 -3.0309 -3.7054 -4.2657 -4.7306 -4.8785 -4.0142 -4.8485 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 7 7 8 8 10 12 12 14 14 15 18 19 19 20 21 23 26 27 10 16 13 21 17 13 18 15 17 16 19 21 23 4 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 858 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000002000000000000000000000001600000003C4081000000000058B1F000001E00200800000C0CE39E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19396700866E611CBF907B0C0F00E80400140001A00000080028000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-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)-8-[(dimethylamino)methyl]-7,19-dihydroxy-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>)-8-[(dimethylamino)methyl]-7,19-dihydroxy-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)-8-[(dimethylamino)methyl]-7,19-dihydroxy-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)-8-[(dimethylamino)methyl]-19-iodanyl-7,19-bis(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)-8-[(dimethylamino)methyl]-7,19-dihydroxy-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/C21H18IN3O5/c1-24(2)8-12-11-5-10-7-25-16(18(10)23-15(11)3-4-17(12)26)6-14-13(19(25)27)9-30-20(28)21(14,22)29/h3-6,26,29H,7-9H2,1-2H3/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QNRBWQQQJKNKBB-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.02912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18IN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)C5(O)I)C3=N2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)[C@]5(O)I)C3=N2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.02912 30 1 1 0 0 0 0 0 1 -1