303610 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 8 8 8 8 8 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 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 23 24 24 24 25 26 27 27 27 28 28 28 15 22 19 26 22 25 26 7 9 13 17 8 16 29 10 11 30 12 14 31 15 20 32 12 33 34 35 36 18 37 38 19 39 40 21 24 22 41 42 43 44 45 19 46 47 48 23 49 50 23 25 51 52 53 54 27 28 55 56 57 58 59 60 1 1 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 9 13 17 3 1 7 6 8 16 29 3 1 8 7 10 11 30 3 1 9 6 12 14 31 3 1 10 8 15 20 32 3 1 15 1 10 21 24 3 1 19 2 14 18 48 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 8.6261 3.7277 7.1922 10.2688 2.7575 6.3555 7.2251 8.1261 6.4254 9.0271 8.2199 7.3638 5.3891 5.5336 9.2496 7.0026 6.2885 4.4834 4.5561 9.8817 10.2399 7.6261 10.6298 9.4721 10.7543 2.8284 11.7541 2 7.7098 8.6654 6.4741 9.5968 8.4807 8.8188 7.0032 7.799 5.7613 4.9643 5.173 5.9688 6.616 6.444 6.9071 6.2469 5.6699 4.2356 3.881 3.9991 9.5109 10.3368 11.2342 10.0766 9.6101 8.8676 11.7438 12.374 11.7645 1.6527 1.4864 2.3473 1.5816 -2.4953 2.4826 2.6181 -1.0605 -0.7486 -0.1752 -0.609 -1.7879 -0.1752 -1.6464 -2.2398 -0.2553 -2.406 0.7998 0.7998 0.2492 -0.8527 -1.9352 -0.6828 0.8863 1.5816 -0.0281 1.7747 1.7439 -2.058 1.7272 -2.6181 0.2114 -0.9149 -2.406 0.0693 -2.2089 -1.4857 -2.7442 -2.6814 0.2405 0.1962 -2.9103 -2.8476 1.2845 0.5308 0.2907 0.8678 0.2076 -0.2843 -0.9995 -1.663 -1.1796 -1.1039 -0.1661 1.6367 2.3792 1.9127 1.1073 1.7168 2.3471 -2.1045 -2.9654 -3.1317 3 3 3 3 3 3 3 6 7 8 9 10 15 19 17 16 11 12 20 24 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000100000000306000000480000000C00000001A00000000000F54A080020208000004008802A0D2080000000020000000080100004800041600200002100004A00008218388C8F08F8000000000000000C000060000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en-14-yl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en-14-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.0<SUP>2,6</SUP>.0<SUP>11,16</SUP>]octadec-4-en-14-yl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-acetyl-6,11-dimethyl-8-oxo-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en-14-yl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5-ethanoyl-6,11-dimethyl-8-oxidanylidene-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en-14-yl) ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (5-acetyl-8-keto-6,11-dimethyl-7-oxatetracyclo[8.8.0.02,6.011,16]octadec-4-en-14-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H32O5/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)20(17)12-21(26)28-23(18,19)4/h7,15-17,19-20H,5-6,8-12H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RZDJJWQUCPCDTP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CCC2C1(OC(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CCC2C1(OC(=O)CC3C2CCC4C3(CCC(C4)OC(=O)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 69.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.22497412 28 7 0 7 0 0 0 0 1 -1