54680510 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 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 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 6 6 7 8 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 20 21 21 21 22 23 23 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 35 35 12 50 14 24 16 19 20 53 22 57 24 10 11 14 36 11 13 16 17 12 15 37 19 38 13 18 39 40 20 21 16 22 41 42 43 44 45 46 25 23 47 48 49 26 24 27 28 51 29 52 54 55 56 30 58 31 59 32 60 33 61 34 62 35 63 64 65 66 67 68 69 1 1 1 1 2 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 8 10 11 14 36 1 1 9 11 13 16 17 1 1 10 8 15 12 37 2 1 11 8 19 9 38 2 1 12 1 10 13 18 1 1 14 2 8 20 21 1 1 15 10 16 22 26 6 2 1 25 19 51 28 58 30 2 1 26 22 52 29 59 31 2 1 30 28 60 32 62 34 2 1 31 29 61 33 63 35 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 7.2062 8.0021 11.4149 6.1829 5.4212 11.79 8.6116 7.5184 9.1499 8.8911 7.1764 7.9133 8.7793 7.0958 10.29 10.5489 9.4087 6.9474 6.2701 6.4138 6.3644 10.79 6.8986 7.8802 5.4509 10.29 6.476 4.5446 10.79 3.7255 10.29 2.8192 10.79 2 10.29 8.1106 8.6711 7.2175 9.361 8.5161 10.0076 9.5692 8.8099 6.7869 6.3485 7.1078 6.7873 5.911 5.9416 7.3667 5.505 9.67 5.0481 5.9141 6.214 7.0379 12.1 4.4906 11.41 3.7795 9.67 2.7651 11.41 1.6444 1.4921 2.3556 9.7531 9.98 10.827 3.8139 -0.6287 2.2493 3.0587 -0.8156 -0.0826 -2.3033 0.7002 2.2581 1.2922 1.6399 3.1068 3.6068 -0.2061 0.7834 1.7493 3.2241 2.848 2.0625 -0.9375 0.4759 -0.0826 -1.8121 -1.6213 1.4889 -0.9487 -2.7184 1.9116 -1.8147 1.338 -2.6807 1.7606 -3.5467 1.187 -4.4128 0.0905 0.4712 2.2585 3.8213 4.1681 3.0636 3.8229 3.3845 3.4468 2.6875 2.2491 0.9293 0.8987 0.0224 4.4128 0.8713 -0.9487 -1.3108 -2.4564 -3.2803 -2.9804 -0.6196 2.5292 -1.8147 0.7203 -2.6807 2.3782 -3.5467 1.6949 0.8314 0.6791 -4.1028 -4.9497 -4.7228 5 6 5 5 6 5 8 9 10 11 12 14 36 17 37 19 1 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07838000000000000000000000000000001000000003060C0000000000000000000001A00000800000F448080000208000006008802A0D2080000000020200008080100004809041200210002500004C0000BB183CBECF4CF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]-4-hydroxy-3,5-dimethyl-furan-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4-hydroxy-5-[(1S,2S,3R,4R,6Z,7R)-7-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-3-[(2E,4E)-1-oxohexa-2,4-dienyl]-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-2-furanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>)-5-[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>R</I>,6<I>Z</I>,7<I>R</I>)-3-[(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2<I>E</I>,4<I>E</I>)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]-4-hydroxy-3,5-dimethylfuran-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,7-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]-4-hydroxy-3,5-dimethylfuran-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-4,7-dimethyl-7-oxidanyl-6-[(2E,4E)-1-oxidanylhexa-2,4-dienylidene]-5-oxidanylidene-2-bicyclo[2.2.2]octanyl]-3,5-dimethyl-4-oxidanyl-furan-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-5-[(1S,2S,3R,4R,6Z,7R)-3-[(2E,4E)-hexa-2,4-dienoyl]-7-hydroxy-6-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-5-keto-4,7-dimethyl-2-bicyclo[2.2.2]octanyl]-4-hydroxy-3,5-dimethyl-furan-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H34O7/c1-7-9-11-13-17(29)19-21-22(28(6)23(31)16(3)25(33)35-28)20(18(30)14-12-10-8-2)26(4,24(19)32)15-27(21,5)34/h7-14,20-22,29,31,34H,15H2,1-6H3/b9-7+,10-8+,13-11+,14-12+,19-17-/t20-,21-,22-,26-,27-,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WMQXRADHKMCNLK-SDGZPVPKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.23045342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H34O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC=CC=CC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(CC2(C)O)C)C3(C(=C(C(=O)O3)C)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C=C/C=C/C(=O)[C@@H]1[C@H]([C@H]2/C(=C(\C=C\C=C\C)/O)/C(=O)[C@@]1(C[C@@]2(C)O)C)[C@]3(C(=C(C(=O)O3)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.23045342 35 6 6 0 5 5 0 0 1 -1