5281304 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 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 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 3 4 4 5 5 6 6 7 8 9 9 10 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 29 31 31 31 32 33 33 33 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 39 16 20 17 28 18 56 21 57 23 32 27 33 27 28 30 61 29 32 13 14 17 20 15 18 40 16 23 41 19 24 25 21 27 22 42 21 43 22 26 44 45 46 47 48 49 28 50 29 51 52 53 54 55 30 31 30 58 59 60 34 62 63 64 35 65 36 37 38 39 66 67 68 69 70 71 72 73 74 75 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 2 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 12 13 17 14 20 2 1 13 12 15 18 40 1 1 14 12 23 16 41 2 1 15 13 24 19 25 2 1 16 1 14 21 27 1 1 17 2 12 22 42 1 1 18 3 21 13 43 2 1 19 15 22 26 44 1 1 21 4 18 16 47 2 1 23 5 28 14 50 2 1 34 32 65 35 37 36 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 70 71 72 73 74 75 7.3494 7.9771 5.3307 7.0628 9.6906 9.4288 7.9288 9.7386 2.5357 2.5519 10.5974 7.0628 6.1968 7.9288 5.2868 7.9288 7.0789 6.1968 5.2787 6.9494 7.0628 6.1808 8.8386 4.3599 4.952 4.3433 8.4288 8.8629 3.412 3.4037 4.3472 10.57 9.9288 11.422 12.3014 13.1534 12.3288 14.0328 13.126 5.4606 8.3538 7.0856 6.1968 5.282 6.5222 6.3974 7.5997 5.7835 6.5818 9.3833 4.7681 3.97 5.5362 4.7444 4.3678 5.3307 6.5259 3.7272 4.3496 4.9672 2 10.4658 10.2388 9.3919 11.405 12.6082 11.709 12.3458 12.9486 13.7376 14.578 14.328 13.7458 13.109 12.5062 0.9405 -1.9063 1.6441 2.6441 0.1796 2.0101 2.8761 -1.8589 -1.9082 0.1834 -1.2961 -0.3559 0.1441 0.1441 -0.3628 1.1441 -1.3974 1.1441 -1.4044 0.2477 1.6441 -1.9252 -0.3439 0.2013 0.5795 -1.9541 2.0101 -1.376 -0.3266 -1.4116 -2.9541 -0.2965 2.8761 0.2271 -0.249 0.2745 -1.2486 -0.2016 1.2741 0.5691 -0.592 -2.2474 1.7641 -2.2544 0.6971 -0.0347 1.9541 -2.4012 -2.3981 -0.6402 0.668 0.6834 0.7871 1.1638 0.372 2.2641 2.9541 -2.9565 -3.5741 -2.9517 -1.5962 2.5661 3.4131 3.1861 0.8468 0.5697 -1.2656 -1.8684 -1.2317 -0.7468 -0.4967 0.3437 1.2911 1.8939 1.2572 5 6 5 5 5 5 5 6 6 5 12 13 14 15 16 17 18 19 21 23 20 40 41 25 27 42 3 44 4 5 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000120000000346081000480000048D00000001A00000800000F54A080020208000006008802A0D2080200000020200000080140004801141600210402500005A0000B2103CAEEFCCF8000000000000000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethyl-1-oxopent-2-enoxy]-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,2<I>S</I>,3<I>R</I>,6<I>R</I>,8<I>R</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>S</I>,17<I>S</I>)-3-[(<I>E</I>)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0<SUP>1,6</SUP>.0<SUP>2,17</SUP>.0<SUP>8,13</SUP>]nonadec-9-ene-17-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-10,15,16-tris(oxidanyl)-4,11-bis(oxidanylidene)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-4,11-diketo-9,13-dimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H36O11/c1-11(2)12(3)7-17(30)39-20-22-27-10-37-28(22,25(35)36-6)23(33)19(32)21(27)26(5)9-15(29)18(31)13(4)14(26)8-16(27)38-24(20)34/h7,11,14,16,19-23,31-33H,8-10H2,1-6H3/b12-7+/t14-,16+,19+,20+,21+,22+,23-,26-,27+,28-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IRQXZTBHNKVIRL-GOTQHHPNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.22576196 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H36O11 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.22576196 39 10 10 0 1 1 0 0 1 -1