70548754 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 50 51 52 53 54 55 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 6 6 1 1 1 1 1 1 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 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 15 17 17 17 18 18 19 21 21 22 23 23 23 24 24 25 25 26 26 27 27 27 28 29 29 29 30 30 30 31 31 31 18 20 8 42 19 27 16 20 10 11 16 14 22 9 17 20 12 15 14 15 13 32 33 16 18 14 19 34 23 35 36 37 38 21 22 24 25 39 40 41 26 43 28 44 28 30 29 45 46 47 31 48 49 50 51 52 53 54 55 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 2 17 9 20 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 50 51 52 53 54 55 7.344 9.238 3.8319 4.73 9.114 5.596 6.8736 8.2381 7.3281 6.462 4.859 6.462 5.2641 6.2528 7.3281 5.596 8.728 6.446 4.8276 8.2461 5.429 6.4589 8.218 4.9744 7.1055 5.6008 3.4138 6.6736 2.4181 5.1898 2 4.4936 4.3225 7.865 9.1983 9.2076 6.228 5.8368 7.6847 7.9018 8.7514 9.5418 4.357 7.7214 3.3629 4.0135 7.0395 2.469 1.8184 4.6246 4.9349 5.755 1.4368 1.7408 2.5632 4.5968 3.0228 -1.0784 3.0276 4.5727 1.5276 -0.773 3.0344 2.5276 1.0276 0.8605 3.0276 -0.0473 0.0557 1.5276 2.5276 2.1627 4.0691 -0.9863 4.076 -1.8292 -1.7218 1.3025 -2.8072 -2.5851 -3.6852 -1.9868 -3.5734 -2.079 -4.5968 -2.9874 1.3613 0.5497 1.2176 1.7587 2.5557 4.6495 3.9536 1.6187 0.7692 0.9863 2.4824 -2.8644 -2.5137 -2.6048 -2.1443 -4.0739 -1.4611 -1.9216 -4.342 -5.162 -4.8517 -2.7282 -3.5506 -3.2466 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 9 10 12 13 13 19 21 21 22 24 25 26 10 16 14 22 2 12 15 15 16 14 19 21 22 24 25 26 28 28 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 851 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C4081000000000058B1F000001E00000800000C4CE19E0632CEF3081600A80325F25C028288202122200898217C6CD80D66F6C4F19B967828E6E619CBF907B0C0E00E08000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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 (19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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>S</I>)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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 (19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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 (19S)-19-ethyl-7-methyl-19-oxidanyl-10-propoxy-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 (19S)-19-ethyl-19-hydroxy-7-methyl-10-propoxy-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/C24H24N2O5/c1-4-8-30-21-14-9-13(3)6-7-18(14)25-20-15(21)11-26-19(20)10-17-16(22(26)27)12-31-23(28)24(17,29)5-2/h6-7,9-10,29H,4-5,8,11-12H2,1-3H3/t24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RCBCAEZWSDXVDU-DEOSSOPVSA-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 2021.05.07 420.16852187 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 420.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCOC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)C 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 2021.05.07 420.16852187 31 1 1 0 0 0 0 0 1 -1