454217 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 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 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 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 23 24 25 26 26 27 27 27 28 28 28 8 24 11 45 18 49 23 24 26 58 8 9 10 29 9 12 14 15 11 17 30 13 16 13 31 32 19 33 34 35 36 37 38 39 18 22 40 21 41 20 23 42 43 44 21 46 47 26 25 48 25 27 28 50 51 52 53 54 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 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 8 9 10 29 1 1 8 1 7 9 12 1 1 10 7 11 17 30 1 1 11 2 10 13 16 1 1 13 11 12 19 33 1 1 16 11 18 22 40 1 1 18 3 16 20 23 1 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 3.2055 2.9877 4.9131 4.0896 4.1922 7.5682 4.8835 4.0274 4.9696 4.7896 3.8887 3.0889 3.0191 5.9662 4.5427 3.6662 5.6906 4.2896 2.0211 5.2896 5.9131 2.7364 3.7399 3.288 2.7818 6.8881 2.4661 2 5.7303 5.529 2.4723 2.9195 2.8222 6.0173 6.5841 5.9151 3.9821 4.278 5.1034 4.4948 6.1754 1.9819 1.4023 2.0603 2.3694 5.8482 5.1517 2.2184 5.5262 7.4089 6.6472 2.1129 1.9565 2.8193 2.3866 1.5153 1.6134 8.1727 -2.2949 0.7733 2.878 3.8612 -3.7185 0.8038 -1.1319 -1.7253 -2.1704 -0.0945 0.3394 -1.2733 -0.234 -2.088 -3.0747 1.3143 0.3394 2.0962 -0.2972 2.0962 1.3143 1.666 2.9244 -3.2915 2.6591 1.5368 -3.8612 3.2826 -1.0584 -0.5138 -1.2084 -1.8697 0.3539 -2.7059 -2.0369 -1.4701 -2.81 -3.6354 -3.3394 1.1252 -0.0472 0.3215 -0.3364 -0.916 0.727 2.3652 2.7006 1.3254 2.7856 1.8732 2.1082 -3.3516 -4.2144 -4.3708 3.7673 3.6691 2.7978 0.9418 5 5 6 5 5 5 6 7 8 10 11 13 16 18 29 1 30 2 19 40 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 825 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000001800000100000000300000000608000000800000001A00000800000F44A080020208000006008802A0D2080200000020000000080140004800141200010002500005C000081183CAECFC8F8000000000000000C200060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,2<I>S</I>,6<I>R</I>,10<I>S</I>,11<I>R</I>,13<I>S</I>,15<I>R</I>)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.0<SUP>2,6</SUP>.0<SUP>11,13</SUP>]pentadeca-3,8-dienyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2S,6R,10S,11R,13S,15R)-8-(hydroxymethyl)-4,12,12,15-tetramethyl-1,6-bis(oxidanyl)-5-oxidanylidene-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-5-keto-4,12,12,15-tetramethyl-8-methylol-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-15-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BOJKFRKNLSCGHY-HXGSDTCMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.20423867 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H30O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)CO)O)C)O)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 390.20423867 28 7 7 0 0 0 0 0 1 -1