6438437 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 73 74 75 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 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 17 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 27 27 28 28 28 29 30 30 31 32 32 33 33 33 34 34 35 35 36 37 37 38 39 39 39 8 9 16 18 31 35 75 14 16 51 26 29 62 9 11 15 13 40 11 12 14 41 17 42 13 16 18 19 43 20 44 45 46 47 48 49 50 22 21 52 23 53 54 24 55 27 56 25 26 28 57 58 29 30 59 31 60 32 33 61 34 37 63 35 36 64 65 66 67 38 68 36 69 39 38 70 71 72 73 74 1 1 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 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 8 1 9 11 15 1 1 9 1 13 8 40 2 1 10 11 14 12 41 2 1 11 8 17 10 42 2 1 12 10 16 13 18 2 1 13 9 12 19 43 1 1 14 6 20 10 44 2 1 28 24 32 33 61 1 1 35 5 31 36 69 1 1 19 13 52 21 55 24 2 1 22 18 56 27 60 31 2 1 32 28 64 36 39 35 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 67 68 69 70 71 72 73 74 75 7.2227 6.3368 6.9714 4.0415 2.44 8.2169 10.6016 7.7927 6.7687 7.888 8.3561 6.8627 6.3218 8.6725 8.7906 7.1192 9.3547 6.3627 5.4558 9.6717 4.5897 5.3968 10.2063 3.7237 11.1984 9.8382 5.1379 2.8577 11.444 11.9151 4.172 2.5989 2.0643 12.4063 3.306 3.306 12.8774 13.123 4.2299 6.0049 8.7207 8.6935 6.072 8.9781 8.7502 9.4093 8.8311 9.3214 9.9738 9.388 8.4332 5.4558 9.5394 10.2452 4.5897 4.9583 3.3252 4.1222 9.2372 5.5763 2.2706 10.5596 11.7628 2 1.6869 1.5725 2.4418 12.5585 2.769 13.3217 13.7196 3.9926 4.8027 4.4671 2.44 -3.1302 1.148 1.1973 2.8789 1.8875 0.8416 2.5116 -2.2763 -2.2093 -0.5054 -1.4186 -0.4621 -1.2856 0.1467 -2.3415 0.5253 -1.4722 0.4039 -1.7856 0.1063 -1.2856 0.6627 0.9514 -1.7856 1.0144 1.8748 1.6287 -1.2856 1.9838 0.317 1.8875 -0.3196 -1.8943 2.2558 1.3875 0.3875 0.589 1.5584 0.0048 -2.5824 -0.6757 -0.8984 -2.098 0.6862 -2.9602 -2.382 -1.7228 -2.0914 -1.5056 -0.8531 1.4226 -2.4056 -0.4994 -0.1291 -0.6655 0.2243 -2.2605 -2.2605 2.0271 2.0671 -1.0862 3.1302 -0.284 -0.1592 -1.4024 -2.2717 -2.3862 2.8568 1.0775 0.1566 1.727 -0.568 -0.2325 0.5776 2.5075 8 8 6 6 5 6 6 5 5 8 8 8 8 6 8 8 8 5 8 7 7 8 9 10 11 12 13 14 23 23 25 25 28 29 30 34 35 37 26 29 15 40 41 17 16 43 20 25 26 29 30 33 34 37 38 5 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371F07F3800000000000000000000001200000162C0000030600000048000005801F000001E00100800000F7CE19E063EC0F2C99600A803B577540282802031022008D9A17864D80834FAC8919186700864D600C8D987BEDCF3CF8000000000020000C000060000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]heneicosa-3,7,11-triene-2,5,21-trione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,3<I>E</I>,6<I>R</I>,7<I>E</I>,9<I>S</I>,11<I>E</I>,13<I>R</I>,14<I>S</I>,16<I>R</I>,17<I>S</I>,18<I>R</I>,19<I>S</I>)-6-hydroxy-19-(1<I>H</I>-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.0<SUP>1,18</SUP>.0<SUP>14,16</SUP>]henicosa-3,7,11-triene-2,5,21-trione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-6-oxidanyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]heneicosa-3,7,11-triene-2,5,21-trione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OUMWCYMRLMEZJH-VOXRAUTJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.26242225 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H36N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC=CC2C3C(O3)(C(C4C2(C(=O)C=CC(=O)C(C(=C1)C)O)C(=O)NC4CC5=CNC6=CC=CC=C65)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 112 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.26242225 39 9 9 0 3 3 0 0 1 -1