56840936 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 68 69 70 71 72 16 16 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 2 3 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 25 25 25 26 26 26 27 27 28 28 30 31 32 32 33 33 33 34 34 35 35 36 36 36 2 27 34 20 24 17 23 24 29 30 13 23 41 17 22 52 15 30 59 29 31 63 14 17 37 18 19 38 16 24 39 25 26 40 42 43 44 45 46 47 21 28 48 23 49 50 27 29 51 53 54 55 56 57 58 60 61 32 62 31 35 33 64 34 65 66 67 68 36 69 70 71 72 1 1 1 1 1 2 2 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 13 9 17 14 37 2 1 15 11 16 24 39 3 1 20 3 21 28 48 1 1 22 10 29 27 51 2 1 28 20 62 32 64 33 2 1 31 12 30 35 36 69 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 68 69 70 71 72 7.296 8.0032 4.2904 4.5981 2 5.0478 8.3112 10.1089 3.732 5.4641 8.266 8.9725 3.732 2.866 6.8952 7.0019 4.5981 2.866 2 3.732 2.866 6.43 2.866 5.4446 7.9163 6.1941 7.296 4.5981 7.8672 9.2016 9.4594 5.4641 6.3301 7.296 10.4562 10.8846 3.732 2.866 7.4238 6.4349 4.269 3.486 2.866 2.246 1.69 1.4631 2.31 3.0924 2.2554 2.654 6.541 5.3832 7.6654 8.4833 8.1672 5.8286 5.6934 6.5597 8.6272 7.9066 7.5081 4.5981 9.4857 5.4641 6.6028 5.877 7.0729 7.8158 10.8085 11.4448 11.1502 10.3244 1.5421 0.835 -1.5735 4.2832 1.7832 -3.3973 3.6427 -1.467 1.7832 2.7832 -2.1766 1.7819 2.7832 3.2832 -2.6994 -3.6937 3.2832 4.2832 2.7832 -0.2168 0.2832 3.0421 1.2832 -2.4794 -4.0984 -4.2832 2.5421 0.2832 2.7467 -1.0464 0.3979 -0.2168 0.2832 0.1278 0.4787 1.3822 3.4032 2.6632 -3.0233 -3.4428 1.4732 4.2832 4.9032 4.2832 3.3202 2.4732 2.2463 -0.7765 0.3909 -0.2994 3.8848 2.1685 -4.6654 -4.3494 -3.5315 -3.7824 -4.6488 -4.784 -2.6805 2.4344 3.1247 0.9032 2.1298 -0.8368 0.84 0.7064 -0.4506 -0.2103 -0.0315 1.1166 1.9424 1.6479 6 3 6 6 13 15 20 22 14 16 48 51 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 905 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BB800600000000000000000000000000000000000000000000000000000000000001E04100000000D3CE5C006820802C00400880025D2580080000020020008088188004802441400A12017100006B6009821820000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,7<I>Z</I>,10<I>S</I>,16<I>E</I>,21<I>R</I>)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-di(propan-2-yl)-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,7Z,10S,16E,21R)-7-ethylidene-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetrazabicyclo[8.7.6]tricos-16-ene-3,6,9,19,22-pentone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OHRURASPPZQGQM-WDCUYUQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.20762723 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H36N4O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C1C(=O)NC(C(=O)OC2CC(=O)NC(C(=O)NC(CSSCCC=C2)C(=O)N1)C(C)C)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C\1/C(=O)NC(C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.20762723 36 4 3 1 2 2 0 0 1 -1