71002146 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 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 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 15 15 16 18 18 18 19 20 21 22 22 23 23 24 24 26 27 27 28 28 29 30 30 30 31 31 31 20 22 25 20 42 17 26 49 25 10 14 17 11 21 24 30 31 11 16 12 14 19 15 16 20 28 17 22 32 19 21 23 33 25 27 34 35 24 26 36 37 29 29 38 39 40 41 43 44 45 46 47 48 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 20 1 13 3 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 49 8.1632 6.7792 8.6732 4.1652 4.625 8.5492 5.0312 6.3088 2.9957 5.8972 5.688 4.6993 6.7633 4.2942 5.8972 6.7633 5.0312 4.8642 4.2628 7.6733 5.8941 5.8812 4.4096 3.4138 7.6813 5.036 6.5407 3.3157 6.1088 2 3.5734 7.3002 3.6454 5.6632 5.272 3.4647 2.8141 7.1566 3.1231 2.9016 6.4747 8.977 1.9429 1.3826 2.0571 3.0673 3.9316 4.0795 4.987 2.4143 4.8485 3.2745 3.2792 -4.3452 4.8243 1.7792 -0.5214 -3.5562 1.2792 0.3074 0.2043 2.7792 1.1121 3.2792 1.7792 2.7792 -1.5775 -0.7346 3.2861 -1.4702 4.3207 -2.5556 -2.6477 4.3277 -3.4336 -2.3334 1.3184 -3.3217 -3.6483 -4.3724 1.4692 -0.7918 4.9011 4.2052 -2.0298 -2.4903 -2.262 1.9077 0.8569 -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 8 8 8 5 8 8 8 8 7 7 7 8 8 10 10 11 12 12 13 13 15 18 18 18 20 21 23 26 27 10 14 17 11 21 11 16 12 14 19 15 16 17 19 21 23 3 27 26 29 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 930 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 00000371E07B38000002000000000000000000000001600000003C4081000000000058B1F000001E00200800000C0CE39E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F09396700866E411CBF907B0C0F00E80400140001A00000080028000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19R)-8-[(dimethylamino)methyl]-7,19-dihydroxy-19-iodo-12-methylene-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-12-methylene-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-12-methylidene-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-12-methylidene-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-12-methylidene-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-12-methylene-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/C22H18IN3O5/c1-10-11-6-12-13(8-25(2)3)18(27)5-4-16(12)24-19(11)17-7-15-14(20(28)26(10)17)9-31-21(29)22(15,23)30/h4-7,27,30H,1,8-9H2,2-3H3/t22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QTGVNJAMIUYJQX-QFIPXVFZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.02912 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18IN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=C(C=CC2=C1C=C3C(=C)N4C(=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=C3C(=C)N4C(=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 2021.05.07 531.02912 31 1 1 0 0 0 0 0 1 -1