70928579 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 8 8 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 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 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 17 19 19 19 20 20 21 21 23 23 24 25 25 25 26 26 27 27 28 28 29 30 31 31 33 33 33 34 34 35 35 36 36 37 37 38 38 39 20 22 10 50 18 22 29 56 32 33 32 12 13 18 16 24 11 19 22 14 17 16 17 15 40 41 18 20 16 21 42 25 43 44 45 46 23 26 24 27 28 47 48 49 31 51 29 52 30 53 30 54 32 55 34 57 58 35 36 37 59 38 60 39 61 39 62 63 1 1 1 1 2 2 1 1 1 1 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 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 2 19 11 22 2 1 26 21 51 31 32 55 3 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 10.1716 12.0656 7.5576 11.9417 8.0174 4.8276 4.668 8.4236 9.7012 11.0657 10.1557 9.2896 7.6866 9.2896 8.0917 9.0804 10.1557 8.4236 11.5556 9.2736 7.6552 11.0737 8.2566 9.2865 11.0456 6.6595 7.802 9.9331 8.4284 9.5012 6.2414 5.2457 3.8319 3.4138 3.9915 2.4181 3.5734 2 2.5777 7.3212 7.1501 10.6926 12.0259 12.0352 9.0556 8.6644 10.5123 10.7295 11.579 12.3694 6.3013 7.1846 10.549 9.8671 6.5996 8.3794 3.8828 3.2322 4.6088 2.0599 3.9316 1.3826 2.3185 5.2008 3.6269 3.6316 5.1767 -3.9928 -2.3834 -0.6587 2.1316 -0.169 3.6384 3.1316 1.6316 1.4645 3.6316 0.5567 0.6598 2.1316 3.1316 2.7667 4.6731 -0.3823 4.68 -1.2252 -1.1178 1.9065 -0.4744 -2.2032 -1.9811 -3.0812 -2.9694 -1.3828 -1.475 -2.4756 -3.384 -4.2003 -3.4762 -5.1087 -4.3846 -5.2008 1.9653 1.1537 1.8216 2.3627 3.1597 5.2535 4.5576 2.2227 1.3732 1.5903 3.0864 0.0317 -2.2603 -1.9097 -3.4699 -1.8889 -4.4961 -1.8577 -2.3181 -4.1431 -2.9701 -5.6148 -4.4417 -5.7641 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 11 12 14 15 15 21 23 23 24 26 27 28 29 34 34 35 36 37 38 12 18 16 24 2 14 17 17 18 16 21 23 24 27 28 31 29 30 30 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000000000001600000003C6081020000000058B1F400001E00000800000C4CE19E0632CEF3081600A80325F25C028280202122200898217E6CD80966F6C2F19B96700866E611CBF987B0C0F00E80400100000200000080020000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 3-[(19S)-19-ethyl-7,19-dihydroxy-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-10-yl]prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(19S)-19-ethyl-7,19-dihydroxy-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-10-yl]-2-propenoic acid (phenylmethyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 3-[(19<I>S</I>)-19-ethyl-7,19-dihydroxy-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-10-yl]prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 benzyl 3-[(19S)-19-ethyl-7,19-dihydroxy-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-10-yl]prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (phenylmethyl) 3-[(19S)-19-ethyl-7,19-bis(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-10-yl]prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(19S)-19-ethyl-7,19-dihydroxy-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-10-yl]acrylic acid benzyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H24N2O7/c1-2-30(37)23-13-25-27-21(14-32(25)28(35)22(23)16-39-29(30)36)19(20-12-18(33)8-10-24(20)31-27)9-11-26(34)38-15-17-6-4-3-5-7-17/h3-13,33,37H,2,14-16H2,1H3/t30-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IXMASYZNCGAROO-PMERELPUSA-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 2021.05.07 524.15835111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H24N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)C=CC(=O)OCC6=CC=CC=C6)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)C=CC(=O)OCC6=CC=CC=C6)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.15835111 39 1 1 0 1 0 1 0 1 -1