24867522 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 70 71 72 73 74 75 76 77 8 8 8 8 8 8 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 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 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 14 14 14 15 15 16 16 17 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 32 32 33 33 33 35 35 35 37 37 39 39 40 40 40 41 41 41 42 42 42 43 43 15 19 18 22 21 31 25 34 16 64 27 36 20 65 30 38 31 34 37 72 36 38 15 16 21 33 19 31 23 24 18 20 25 35 22 34 23 44 26 29 27 46 26 45 47 48 28 36 49 30 50 51 52 28 53 37 54 32 38 55 32 56 39 57 58 59 60 61 62 63 40 41 42 43 66 67 68 69 70 71 73 74 75 76 77 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 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 14 15 16 21 33 1 1 15 1 14 19 31 1 1 16 5 23 14 24 2 1 17 18 20 25 35 1 1 18 2 17 22 34 1 1 19 1 15 23 44 1 1 20 7 26 17 29 2 1 21 3 14 27 46 1 1 22 2 18 26 45 1 1 24 16 28 36 49 3 1 25 4 17 30 50 1 1 27 6 21 28 53 3 1 28 24 27 37 54 3 1 29 20 32 38 55 3 1 30 8 25 32 56 3 1 32 29 30 39 57 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 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 0.8652 0.8652 1.5617 1.5617 3.9438 5.9936 3.9438 5.9936 0 0 2.858 6.2348 6.2348 2.2858 1.504 3.1148 2.2858 1.504 1.8448 3.1148 2.5614 1.8448 2.8383 4.3358 2.5614 2.8383 4.5947 3.858 4.3358 4.5947 0.9994 3.858 2.0101 0.9994 2.0101 5.7348 3.358 5.7348 3.358 4.2241 2.492 3.858 2.358 1.7856 1.7856 2.7957 2.7942 3.4487 4.7974 2.7957 2.7942 3.4487 4.964 4.3755 4.7974 4.964 4.3755 1.4142 1.8392 2.6061 1.4142 1.8392 2.6061 3.9006 3.9006 4.5341 4.761 3.9141 2.182 1.9551 2.802 3.168 4.395 4.168 3.3211 2.048 2.048 1.0195 10.234 3.4931 12.7076 1.2774 3.1594 10.4919 12.3739 2.6891 11.9036 6.3829 1.3274 10.5419 2.3958 1.7818 1.8366 11.6103 10.9963 0.8479 11.0511 3.3571 10.0624 0.8818 2.7023 12.5716 10.0963 3.6682 4.6508 11.9168 12.8827 2.6554 13.8653 1.4346 11.8699 10.6491 2.1935 5.5168 11.408 14.7314 6.0168 5.0168 15.5974 14.7314 0 9.2145 4.1742 0.2633 0.7729 3.1163 13.3887 9.4778 9.9874 4.1662 4.9924 12.3308 13.3807 14.2069 1.6054 0.8386 1.2637 10.82 10.0531 10.4782 0.6589 9.8734 5.4799 6.3268 6.5538 5.5538 4.7068 4.4799 6.9198 15.2874 16.1343 15.9074 15.2683 14.1944 5 5 5 5 5 6 5 5 6 3 5 3 3 3 3 6 14 15 16 17 18 19 20 21 22 24 25 27 28 29 30 32 33 1 5 35 2 44 7 46 45 36 50 6 37 38 8 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1290 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783C000000000000000000000012240001A3448910346881000489122468000000001A00000800000F54A08002020800000600880200D2080200000020000000000140000801001600010402400005E000020001CAECFCCF8000000000000000C20006100030800184000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8S,13R)-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8S,13R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-(1-methylethenyl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,3<I>R</I>,5<I>S</I>,8<I>S</I>,13<I>R</I>)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1<SUP>9,12</SUP>.0<SUP>3,5</SUP>.0<SUP>5,13</SUP>]tetradecane-6,11-dione;(1<I>R</I>,3<I>R</I>,5<I>S</I>,8<I>S</I>,13<I>R</I>,14<I>R</I>)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.1<SUP>9,12</SUP>.0<SUP>3,5</SUP>.0<SUP>5,13</SUP>]tetradecane-6,11-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8S,13R)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8S,13R)-13-methyl-1-oxidanyl-14-(2-oxidanylpropan-2-yl)-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,3R,5S,8S,13R,14R)-13-methyl-1-oxidanyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3R,5S,8S,13R)-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone;(1R,3R,5S,8S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6?,7?,8?,9-,13-,14-,15+;6-,7+,8?,9?,10-,13-,14-,15+/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJKUPQSHOVKBCO-SHBYWDFQSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.19994113 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H34O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)C1C2C3C4(C(C1C(=O)O2)(CC5C4(O5)C(=O)O3)O)C.CC12C3C4C(C(C1(CC5C2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(C[C@@H]5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3C4C(C([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 191 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.19994113 43 16 11 5 0 0 0 0 2 -1