70674697 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 56 57 58 59 60 61 62 63 64 65 66 67 8 8 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 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 1 1 1 1 1 2 2 3 4 5 5 6 6 7 8 8 8 9 9 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 18 20 20 20 21 21 23 23 24 24 25 26 26 26 27 27 28 28 29 30 30 30 31 32 33 33 33 34 34 34 35 35 35 36 36 36 37 38 38 38 21 22 11 50 19 22 29 37 10 33 37 13 14 19 17 25 32 12 20 22 15 18 17 18 16 39 40 19 21 17 23 41 26 42 43 44 45 24 46 25 27 28 47 48 49 29 30 31 51 31 32 52 53 54 55 34 35 36 56 57 58 59 60 61 62 63 64 38 65 66 67 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 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 1 1 1 1 1 1 1 11 2 20 12 22 2 1 10 -1 6 32 30 55 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 9.1888 11.0827 6.5747 10.9588 7.0345 3.9915 8.6135 7.4408 8.7183 4.4096 10.0828 9.1728 8.3068 6.7037 8.3068 7.1089 8.0976 9.1728 7.4408 10.5728 8.2907 10.0908 6.6724 7.2738 8.3037 10.0628 6.8191 8.9503 7.4456 5.8233 8.5183 5.4053 2.9957 2 3.0879 2.9036 7.6185 7.2074 6.3383 6.1673 9.7098 11.0431 11.0523 8.0727 7.6816 6.055 9.5295 9.7466 10.5961 11.3865 9.5661 5.8743 5.2237 8.8842 5.7635 1.9429 1.3826 2.0571 2.4705 3.145 3.7053 3.521 2.8464 2.2862 6.6422 6.9526 7.7726 5.4585 3.8845 3.8893 5.4344 -3.7351 -3.9467 -4.4471 2.3893 0.0887 -3.0383 3.8961 3.3893 1.8893 1.7222 3.8893 0.8144 0.9174 2.3893 3.3893 3.0244 4.9308 4.9377 -0.1246 -0.9675 -0.8601 2.1642 -1.9455 -1.7234 -2.8235 -2.0377 -2.7117 -2.9461 -4.0388 -4.131 -5.0346 -3.0431 -4.5469 -5.4585 2.223 1.4114 2.0793 2.6204 3.4174 5.5112 4.8153 -0.1817 2.4804 1.6308 1.848 3.3441 -1.652 -1.4198 -1.8802 -3.2122 -3.4522 -3.5136 -4.1881 -4.7484 -5.0917 -5.6519 -4.9774 -2.986 -2.4257 -3.1002 -5.2037 -6.0237 -5.7134 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 11 12 12 13 15 16 16 23 24 24 25 27 28 29 13 19 17 25 2 15 18 18 19 17 23 24 25 27 28 29 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C4081000000000058B1F000001E00040800000C4CE19E0632CEF3181600A80335F35C028288202122200898217E6CD80D66F6C4F19B967A28E6E611CBF907B0C0F00E80400140001A00000080028000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-8-[(2E)-2-tert-butoxyiminoethyl]-19-ethyl-19-hydroxy-14,18-dioxo-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)-heptaen-7-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(19S)-19-ethyl-19-hydroxy-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-14,18-dioxo-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)-heptaen-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19<I>S</I>)-19-ethyl-19-hydroxy-8-[(2<I>E</I>)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-14,18-dioxo-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)-heptaen-7-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-19-ethyl-19-hydroxy-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-14,18-dioxo-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)-heptaen-7-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(19S)-19-ethyl-8-[(2E)-2-[(2-methylpropan-2-yl)oxyimino]ethyl]-19-oxidanyl-14,18-bis(oxidanylidene)-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)-heptaen-7-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(19S)-8-[(2E)-2-tert-butyloximinoethyl]-19-ethyl-19-hydroxy-14,18-diketo-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)-heptaen-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H29N3O7/c1-6-28(35)20-12-22-24-16(13-31(22)25(33)19(20)14-36-26(28)34)11-18-17(9-10-29-38-27(3,4)5)23(37-15(2)32)8-7-21(18)30-24/h7-8,10-12,35H,6,9,13-14H2,1-5H3/b29-10+/t28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PDSNGTPTSPHMDZ-MAWYTHLPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.20055027 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H29N3O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CC=NOC(C)(C)C)OC(=O)C)N=C4C3=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5C/C=N/OC(C)(C)C)OC(=O)C)N=C4C3=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 128 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 519.20055027 38 1 1 0 1 1 0 0 1 -1