54576973 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 8 8 8 8 8 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 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 26 27 27 28 28 30 30 30 31 31 31 32 32 33 33 34 7 9 15 52 14 25 68 29 13 14 47 9 11 16 10 12 14 15 12 35 11 13 36 17 37 18 38 19 39 20 40 41 42 43 44 45 46 21 48 22 49 50 23 51 24 53 27 28 25 54 26 55 56 29 30 29 31 57 32 58 33 59 60 61 62 63 64 65 34 66 34 67 69 1 1 1 1 2 1 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 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 7 1 9 11 16 1 1 8 10 14 12 15 2 1 9 1 12 7 35 2 1 10 8 11 13 36 1 1 11 7 17 10 37 2 1 12 8 18 9 38 2 1 13 6 19 10 39 2 1 15 2 8 20 40 1 1 25 4 29 23 30 2 1 26 24 29 31 57 1 1 18 12 48 21 53 24 2 1 20 15 51 23 54 25 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 6.6206 7.1479 6.5066 3.5502 2.0999 8.4264 7.363 6.812 6.3589 7.8222 8.0995 6.1049 8.7362 7.2702 6.43 8.3269 9.0664 5.139 9.7064 5.564 4.4318 10.4013 4.698 3.4659 3.832 2.9659 11.3715 10.1259 2.9659 4.4249 2 12.0664 10.8208 11.791 5.5354 8.6031 8.5354 5.4992 9.1448 6.3538 8.4919 8.9245 8.1618 9.2246 9.6659 8.9083 8.756 4.7834 10.2203 9.454 5.564 6.9966 4.5923 4.2994 3.4659 2.867 2.7287 11.5422 9.5244 3.9256 4.7925 4.9241 2.1605 1.4011 1.8395 12.6679 10.6501 2.9477 12.2218 2.6506 -1.7411 -1.6497 -2.5044 -1.5449 -1.0924 1.9192 -0.0754 1.6418 0.1786 1.1826 0.6317 -0.308 -1.004 -1.0449 2.1854 1.4377 0.3729 -0.0658 -1.5449 1.08 -0.7849 -1.0449 0.8211 -1.5449 -0.0449 -0.5427 -1.7463 -1.0449 -2.3502 0.2139 -1.2618 -2.4654 -2.2232 1.8522 0.5143 0.7417 1.2281 -0.7743 -1.6602 1.5878 2.3505 2.7831 0.8383 1.5959 2.0372 -1.6176 -0.1351 0.2811 0.5005 -2.1649 -2.3423 1.6788 -0.5699 1.4411 0.9816 0.5279 0.0533 -1.8964 -2.7178 -2.8494 -1.9826 0.8128 0.3744 -0.3849 -1.1117 -3.0614 -2.6506 -2.669 5 5 5 6 5 6 6 6 8 8 5 5 8 8 8 8 7 8 9 10 11 12 13 15 22 22 25 26 27 28 32 33 16 14 35 36 17 38 19 2 27 28 4 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 909 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3800000000000000000000001200000160000000306000000480000058010000001E00100800000F7CE19806320082C006008802A152100202000020000008888148008808343680911186700026F600889807FEFCFFCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-2,5-dihydroxy-5,7,14,15-tetramethyl-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,2<I>R</I>,3<I>E</I>,5<I>R</I>,7<I>S</I>,9<I>E</I>,11<I>R</I>,12<I>S</I>,14<I>R</I>,15<I>S</I>,16<I>R</I>,17<I>S</I>)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.0<SUP>1,16</SUP>.0<SUP>12,14</SUP>]nonadeca-3,9-diene-6,19-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-5,7,14,15-tetramethyl-2,5-bis(oxidanyl)-17-(phenylmethyl)-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,2R,3E,5R,7S,9E,11R,12S,14R,15S,16R,17S)-17-benzyl-2,5-dihydroxy-5,7,14,15-tetramethyl-13-oxa-18-azatetracyclo[9.8.0.01,16.012,14]nonadeca-3,9-diene-6,19-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H35NO5/c1-16-9-8-12-19-24-27(4,34-24)17(2)22-20(15-18-10-6-5-7-11-18)29-25(32)28(19,22)21(30)13-14-26(3,33)23(16)31/h5-8,10-14,16-17,19-22,24,30,33H,9,15H2,1-4H3,(H,29,32)/b12-8+,14-13+/t16-,17-,19-,20-,21+,22-,24-,26+,27+,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RERIIFVZOREWKX-KXBHCPQFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.25152322 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H35NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC=CC2C3C(O3)(C(C4C2(C(C=CC(C1=O)(C)O)O)C(=O)NC4CC5=CC=CC=C5)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)O)C(=O)N[C@H]4CC5=CC=CC=C5)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.25152322 34 10 10 0 2 2 0 0 1 -1