73604003 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 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 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 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 20 20 21 22 23 23 23 24 24 24 25 25 26 27 27 27 11 51 14 52 15 26 19 26 7 9 13 18 10 12 28 9 11 14 19 20 29 15 23 24 12 30 31 32 17 33 34 16 35 17 36 21 22 37 38 39 40 41 42 21 22 43 25 44 45 46 47 48 49 50 53 54 27 55 56 57 1 1 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 13 9 18 2 1 7 6 10 12 28 1 1 8 9 11 14 19 1 1 9 6 8 20 29 1 1 11 1 8 12 30 1 1 14 2 8 16 35 1 1 15 3 17 10 36 2 1 16 14 22 21 37 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 9.1468 7.543 3.732 9.9168 2.8643 6.4753 6.4725 8.2513 7.3828 5.5398 8.2726 7.3772 5.5457 8.2268 4.5975 8.9029 4.6005 6.1359 9.1804 7.2288 9.4703 7.9053 5.0475 6.0475 10.4584 2.8655 2 6.48 6.6446 8.2816 6.9822 7.7805 5.9516 5.1534 7.6526 4.0608 9.1494 4.393 3.9893 6.7191 5.9254 5.5527 6.6355 7.676 4.5079 4.7423 5.5872 5.5133 6.3622 6.5816 9.157 7.119 10.8474 10.682 1.6894 1.4634 2.3106 -1.6578 1.7802 -1.7057 -0.4374 -0.2067 -0.1465 -1.1882 -0.1308 0.3648 -1.7425 -1.1722 -1.7045 0.4129 1.0505 -1.2047 2.0196 -0.1197 0.7941 0.2391 1.3529 1.1962 2.0894 -2.613 -2.6041 1.3502 -1.2067 -1.7077 -2.0381 0.7862 -1.7922 -2.1824 -2.1754 0.8816 0.893 0.8166 -0.8943 2.8331 0.4645 -0.2242 1.0046 1.3773 0.5836 1.5327 2.6654 -2.3077 -3.1526 -2.9182 -2.9188 -3.1383 -2.2894 -2.2778 2.2326 0.8673 1.9284 -1.1711 -2.0183 -2.2443 6 5 5 5 6 6 5 6 6 7 8 9 11 14 15 16 18 28 19 29 1 2 3 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 752 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 2 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 00000371E0783800000000000000000000000000000180000000306080000400000000C00000001A00000800000F14A080020208000006008802A0D2080000000020000008080100004800101600010002400005E0000800838AE8FC8F8000000000000000C000060000300001000004000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>,2<I>R</I>,4<I>S</I>,6<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>S</I>,16<I>R</I>)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadec-11-enyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,6S,9R,10S,13S,16R)-5,5,9-trimethyl-14-methylidene-2,16-bis(oxidanyl)-15-oxidanylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(1R,2R,4S,6S,9R,10S,13S,16R)-2,16-dihydroxy-15-keto-5,5,9-trimethyl-14-methylene-6-tetracyclo[11.2.1.01,10.04,9]hexadec-11-enyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30O5/c1-11-13-6-7-14-21(5)9-8-17(27-12(2)23)20(3,4)15(21)10-16(24)22(14,18(11)25)19(13)26/h6-7,13-17,19,24,26H,1,8-10H2,2-5H3/t13-,14-,15+,16+,17-,19+,21-,22-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXZQQHDOMLKRCR-OACISFLYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.20932405 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1CCC2(C(C1(C)C)CC(C34C2C=CC(C3O)C(=C)C4=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)O[C@H]1CC[C@@]2([C@@H](C1(C)C)C[C@H]([C@]34[C@H]2C=C[C@H]([C@H]3O)C(=C)C4=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 374.20932405 27 8 8 0 0 0 0 0 1 -1