49851131 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 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 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 16 17 17 17 19 19 20 20 21 21 22 23 23 24 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 15 18 22 9 12 15 9 14 22 18 20 50 31 32 62 9 10 11 13 37 12 38 39 16 17 19 18 40 14 21 23 20 41 42 43 44 45 46 27 47 24 48 25 49 28 26 51 29 52 53 26 54 55 56 57 58 59 60 30 31 32 33 61 34 35 63 36 64 36 65 66 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 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 8 9 11 10 13 2 1 9 4 8 5 37 2 1 12 4 18 10 40 2 1 20 6 24 15 48 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 56 57 58 59 60 61 62 63 64 65 66 7.0257 8.2827 7.8635 8.3341 9.4458 6.9472 4.321 9.9458 9.1368 9.6362 10.7549 8.6421 10.7549 10.4458 7.3245 10.1671 11.7524 7.9619 11.5639 6.6264 11.7703 8.858 11.1308 5.6489 12.4732 12.1513 11.4593 9.2648 4.9775 3.9893 5.1822 3.5814 3.4025 2.5868 2.4079 2 8.4485 9.5705 10.2424 8.9938 9.6655 9.8026 10.6687 11.7957 12.3709 11.7092 12.1303 6.211 11.955 6.5346 10.9324 5.8828 5.1241 13.0791 12.5644 10.8929 11.9609 9.8312 9.517 8.6984 5.7482 4.2565 3.6554 2.3339 2.0441 1.3833 1.1299 -2.7274 2.1875 -0.0544 1.483 -1.5737 -2.589 -0.0558 0.532 -1.0004 -0.6436 -0.9996 0.532 1.483 0.1756 -1.4526 -0.5738 -1.7803 -1.2314 -0.5892 0.2997 2.292 2.2678 -0.3783 1.0684 2.0591 -2.2259 3.2056 -1.1195 -1.0117 -2.0923 -1.9248 -0.202 -2.028 -0.3053 -1.2183 1.0307 -1.617 -1.1306 -1.7734 -1.0882 -1.9542 -1.817 -1.1923 -0.5306 0.0446 -0.9792 -1.0495 -0.2921 -2.0364 2.8552 0.1958 -0.0482 0.9372 2.5214 -2.4781 -2.5903 2.9534 3.772 3.4578 -2.3452 -3.2056 0.3641 -2.5941 0.1968 -1.2823 8 8 5 5 5 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 7 7 8 9 12 13 13 14 20 21 23 25 29 29 30 30 32 33 34 35 31 32 11 37 40 14 21 23 24 25 26 26 30 31 32 33 34 35 36 36 0 Compound Canonicalized 5 2010.09.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB000000000000000000000000000000162C580003C608000000016005801F400001E00100000000E28C19E043FC0F3C99000A8033577540082802031022008D9A1B864988860F2C091B1942008689702C8C8271889C08F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,7R,9R)-16-acetyl-9-(1,1-dimethylallyl)-4-(1H-indol-3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,7R,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,4<I>S</I>,7<I>R</I>,9<I>R</I>)-16-acetyl-4-(1<I>H</I>-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,7R,9R)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,7R,9R)-16-ethanoyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,4S,7R,9R)-16-acetyl-9-(1,1-dimethylallyl)-4-(1H-indol-3-ylmethyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H30N4O3/c1-5-28(3,4)29-15-24-25(35)31-22(14-18-16-30-21-12-8-6-10-19(18)21)26(36)33(24)27(29)32(17(2)34)23-13-9-7-11-20(23)29/h5-13,16,22,24,27,30H,1,14-15H2,2-4H3,(H,31,35)/t22-,24+,27-,29+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YFVVHZDKGOWDHW-ATYLSGPNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.23179083 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H30N4O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C(CC3N2C(=O)C(NC3=O)CC4=CNC5=CC=CC=C54)(C6=CC=CC=C61)C(C)(C)C=C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1[C@@H]2[C@@](C[C@H]3N2C(=O)[C@@H](NC3=O)CC4=CNC5=CC=CC=C54)(C6=CC=CC=C61)C(C)(C)C=C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.23179083 36 4 4 0 0 0 0 0 1 -1