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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 7 8 11 13 19 1 1 8 7 14 9 35 2 1 9 8 10 20 36 1 1 10 9 12 15 37 1 1 11 7 17 16 38 2 1 12 10 21 18 22 2 1 17 11 25 28 47 1 1 18 12 27 23 48 2 1 24 2 26 21 61 2 1 25 3 29 17 62 2 1 26 4 23 24 63 1 1 29 6 25 30 67 1 1 30 29 32 31 69 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 76 77 78 79 80 81 82 7.789 11.6706 3.7012 12.1264 9.2229 4.8874 6.5883 6.5184 7.388 8.289 5.6262 9.19 7.5268 5.5138 8.3828 4.9634 5.3799 9.4125 6.6553 7.1655 9.9425 8.9674 10.403 10.9402 4.4174 11.172 8.789 6.0962 4.1712 3.2087 2.9625 2.4925 2 3.6787 6.3753 8.0526 9.0284 4.7972 7.1661 7.9619 5.7262 4.9569 8.6436 8.9816 4.4758 4.5314 5.2272 9.6568 6.0367 6.6969 7.2739 6.7789 6.6069 9.4435 10.2197 8.363 8.8295 9.5719 10.8933 10.1131 10.7988 3.8207 11.3065 5.6635 6.5402 6.5288 4.7679 12.2638 3.3614 3.1045 12.2621 2.8098 4.7348 2.9252 2.0484 2.0598 1.8318 1.4033 2.1682 3.246 4.1228 4.1114 3.4997 0.6392 -0.7952 2.6361 4.4007 -3.1601 0.1303 1.1696 1.743 1.3091 -0.2525 1.743 -0.3217 1.4202 0.2717 0.5431 -1.2217 2.7179 -0.8675 2.7179 1.0228 0.7681 3.0402 1.3222 -1.4931 2.3377 3.4997 -1.9196 -2.4623 -2.7336 -3.7028 -2.0358 -3.9742 -4.4007 2.0074 2.2729 0.8898 -0.4404 -0.826 -0.7633 2.0026 1.6927 -0.2908 0.4324 0.926 0.0984 -1.8226 3.532 -0.9091 -1.4861 -0.8259 3.2026 2.4489 0.6548 0.4682 0.906 0.1636 0.6301 3.4197 3.5883 0.7185 -1.6613 2.9429 -2.3636 -2.3522 -1.4755 -2.294 0.8196 -2.1327 -0.9635 3.2411 -4.3038 -3.7611 -1.5917 -1.6031 -2.4799 -3.3775 -4.1424 -4.571 -4.8448 -4.8334 -3.9566 5 6 5 6 6 5 6 6 6 6 6 6 6 7 8 9 10 11 12 17 18 24 25 26 29 30 19 35 36 37 38 22 28 48 2 3 4 6 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 755 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000306000000480000060000000001A00000800000F14A08002020800000600080000900800000000000000000001000000011012000000024000040000010001CAECFCCF8000000000000000C000060000208001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,2<I>R</I>,4<I>R</I>,5<I>S</I>,7<I>S</I>,11<I>S</I>,12<I>S</I>,15<I>R</I>,16<I>S</I>)-15-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.0<SUP>2,7</SUP>.0<SUP>12,16</SUP>]octadecan-8-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(2S,3R,4R,5S)-5,6-dimethyl-3,4-bis(oxidanyl)heptan-2-yl]-2,16-dimethyl-4,5-bis(oxidanyl)-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,2R,4R,5S,7S,11S,12S,15R,16S)-15-[(1S,2R,3R,4S)-2,3-dihydroxy-1,4,5-trimethyl-hexyl]-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H48O6/c1-14(2)15(3)24(31)25(32)16(4)18-7-8-19-17-13-34-26(33)21-11-22(29)23(30)12-28(21,6)20(17)9-10-27(18,19)5/h14-25,29-32H,7-13H2,1-6H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+,25+,27+,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IXVMHGVQKLDRKH-KNBKMWSGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.34508925 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H48O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C(C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2COC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 480.34508925 34 13 13 0 0 0 0 0 1 -1