73604005 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 8 8 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 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 18 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 29 30 30 30 12 57 13 58 22 28 19 20 27 29 28 10 12 13 19 10 11 17 24 20 31 15 16 32 14 33 16 34 18 21 35 22 25 26 36 37 23 38 39 19 27 40 21 41 42 23 43 44 45 46 47 48 49 50 51 52 53 54 55 56 30 59 60 61 62 63 64 1 1 1 1 1 1 2 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 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 8 10 13 12 19 2 1 9 10 11 17 24 1 1 10 8 20 9 31 2 1 11 9 15 16 32 1 1 12 1 8 14 33 1 1 13 2 8 16 34 1 1 14 12 18 21 35 1 1 18 14 27 19 40 2 1 22 3 23 15 43 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 7.543 9.1468 3.732 9.9168 6.2718 10.8191 2.8643 8.2513 6.4753 7.3828 6.4725 8.2268 8.2726 8.9029 5.5398 7.3772 5.5457 9.4703 9.1804 7.2288 7.9053 4.5975 4.6005 6.1359 5.0475 6.0475 10.4584 2.8655 11.8072 2 6.6446 6.48 7.6526 8.2816 9.1494 6.9822 7.7805 5.9516 5.1534 9.7154 8.0851 7.3669 4.0608 4.393 3.9893 6.7191 5.9254 5.5527 4.5079 4.7423 5.5872 5.5133 6.3622 6.5816 10.446 11.0667 7.204 9.157 11.9026 12.4198 11.7117 1.6894 1.4634 2.3106 1.7802 -1.6578 -1.7057 -0.4374 1.6429 2.2828 -0.2067 -0.1308 -0.1465 0.3648 -1.1882 1.0505 -1.1722 2.0196 -1.7425 -1.7045 0.4129 1.1962 0.2391 1.3529 2.0894 -1.2047 -0.1197 0.7941 -2.613 -2.6041 1.3502 -1.2067 2.4368 -1.7077 0.7862 -2.0381 0.8166 -1.7922 2.8331 -2.1824 -2.1754 0.8816 0.893 1.7657 2.6827 2.3967 -0.8943 0.4645 -0.2242 1.0046 1.3773 0.5836 -2.3077 -3.1526 -2.9182 -2.9188 -3.1383 -2.2894 0.7303 1.2303 2.2993 -2.2778 1.8242 2.5323 3.0494 -1.1711 -2.0183 -2.2443 5 6 5 5 6 6 5 5 5 8 9 10 11 12 13 14 18 22 19 24 31 32 1 2 35 27 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 776 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371F07838000000000000000000000000000001800000003060C0000600000000C00000001A00000800000F14A08002020800000600080080900800000000000000000001000000001016000000024000052000000001CBEEFCAF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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>R</I>,14<I>S</I>,16<I>R</I>)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecanyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-11,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-14-(methoxymethyl)-5,5,9-trimethyl-2,16-bis(oxidanyl)-11,15-bis(oxidanylidene)-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(1R,2R,4S,6S,9R,10S,13R,14S,16R)-2,16-dihydroxy-11,15-diketo-14-(methoxymethyl)-5,5,9-trimethyl-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H34O7/c1-11(24)30-17-6-7-22(4)15(21(17,2)3)9-16(26)23-18(22)14(25)8-12(19(23)27)13(10-29-5)20(23)28/h12-13,15-19,26-27H,6-10H2,1-5H3/t12-,13-,15-,16-,17+,18+,19-,22-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VSLWCKLXFYPLJQ-SBFUQXITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.23045342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H34O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1CCC2(C(C1(C)C)CC(C34C2C(=O)CC(C3O)C(C4=O)COC)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(=O)C[C@@H]([C@H]3O)[C@H](C4=O)COC)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.23045342 30 9 9 0 0 0 0 0 1 -1