5284538 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 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 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 29 29 30 30 31 31 32 32 33 8 20 11 20 19 28 6 8 12 16 7 10 34 9 15 35 11 19 13 14 36 11 37 38 39 13 40 41 42 43 17 21 22 18 44 45 46 47 48 18 24 49 50 25 26 27 23 51 52 53 54 55 28 56 57 28 58 59 60 61 62 63 64 29 30 31 65 32 66 33 67 33 68 69 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 2 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 2 1 2 1 1 1 1 5 6 8 12 16 1 1 6 5 10 7 34 2 1 7 6 9 15 35 1 1 8 1 5 11 19 1 1 9 7 14 13 36 2 1 11 2 8 10 39 1 1 14 9 21 17 22 2 1 20 1 26 2 27 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 9.0594 8.4073 8.7828 2 7.3399 6.4739 5.6079 8.077 5.6079 6.6831 7.6718 7.3399 6.4739 4.714 4.714 8.206 3.8079 3.8079 8.8865 9.2632 4.739 5.5838 3.8079 2.8641 9.7997 10.2415 9.7624 2.8641 10.7624 9.2617 11.2617 9.7609 10.7609 5.7869 5.6144 6.344 6.0666 6.684 7.3271 7.9505 7.552 6.8724 6.0754 4.3203 5.1185 8.516 8.7429 7.896 3.197 3.5988 5.3473 4.9615 5.8896 6.1231 5.278 4.2125 3.4142 2.3284 9.547 10.3659 10.0523 10.3699 10.848 10.1131 11.0729 8.6417 11.8817 9.4504 11.0704 -0.1919 -1.6529 1.4965 3.7263 0.5819 0.0819 0.5819 -0.0852 1.5819 -0.8899 -0.993 1.5819 2.0819 2.1166 0.0472 1.0819 1.6027 0.5611 0.5019 -1.1588 3.2013 2.6099 3.7582 2.138 0.0944 -0.9518 -2.0253 3.223 -2.0262 -2.8909 -2.8926 -3.7573 -3.7582 -0.4186 -0.2681 1.1569 -0.956 -1.5099 -1.7699 1.4742 2.1645 2.5569 2.5569 -0.4318 -0.4225 0.545 1.3919 1.6188 0.6672 -0.0226 3.0811 3.78 2.0706 2.9157 3.1492 4.228 4.2372 1.8259 -0.4718 -0.1583 0.6606 -1.5583 -0.8234 -0.3452 -1.4895 -2.8903 -2.8931 -4.294 -4.2954 5 6 5 5 6 5 5 5 8 8 8 8 8 8 5 6 7 8 9 11 14 20 27 27 29 30 31 32 16 34 35 19 36 39 22 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 901 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838000000000000000000000000000001A20000003060C1000000120060C10000001A00000000000F54A098023208800004008802A05200020200002000000888014008C819263680311CA2300024E0010EA90788E8FC8F8000000000000000800004000020000180000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-17-en-16-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,2<I>S</I>,4<I>R</I>,6<I>R</I>,8<I>S</I>,9<I>S</I>,12<I>S</I>,13<I>R</I>)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icos-17-en-16-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4R,6R,8S,9S,12S,13R)-8-ethanoyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,4R,6R,8S,9S,12S,13R)-8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicos-17-en-16-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3/t22-,23+,24+,25-,26+,27+,28-,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHBKIEXBQNRDNL-FVCOMRFXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.26135963 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H36O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)C12C(CC3C1(CCC4C3CCC5=CC(=O)CCC45C)C)OC(O2)(C)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CCC5=CC(=O)CC[C@]45C)C)O[C@@](O2)(C)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 448.26135963 33 8 8 0 0 0 0 0 1 -1