71571533 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 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 12 13 14 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 21 21 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 30 31 32 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 20 25 15 29 16 30 18 31 21 33 22 32 24 69 25 70 29 30 31 32 33 16 17 18 52 20 21 24 23 26 19 20 22 53 22 27 54 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12.4871 10.1852 8.057 12.7836 7.2065 13.151 12.2333 13.9182 8.4531 6.5716 7.592 12.3982 9.5617 11.5861 10.1852 9.7842 8.5714 8.9295 10.6852 11.8086 8.1815 11.1852 12.2712 11.7994 9.4033 8.8381 13.104 13.4843 9.3191 7.0571 6.9118 13.0783 14.0476 5.9368 6.5427 14.0533 9.3191 15.0448 5.6421 5.5429 5.2567 14.348 5.0285 15.6081 4.6672 15.3229 4.0286 3.5142 2.5144 2 9.2266 8.9001 9.4538 12.0134 7.7839 11.7438 11.0472 12.4192 9.7899 8.9186 9.0168 8.2207 8.7815 9.4556 13.4472 13.6203 12.7608 13.1685 11.884 14.2006 13.4825 5.3324 7.1217 6.4249 14.0842 14.6684 9.9391 9.3191 8.6991 14.8918 15.61 5.673 6.2573 4.9639 5.6607 5.7112 4.835 4.8022 14.3171 13.7328 5.6075 4.9107 16.1204 15.9574 15.0959 4.5292 4.0627 4.8051 15.4609 15.9274 15.185 3.4496 4.1465 4.0932 3.3964 1.9354 2.6322 2.5317 1.6811 1.4683 -2.5556 -0.7031 1.6198 0.782 0.0604 -1.2125 -2.3327 -3.6332 -1.6788 1.6198 -0.1089 -2.9011 1.7491 -0.1621 -1.137 0.6198 -1.137 -0.0755 -1.6446 -1.5709 -0.1621 -0.99 0.6198 -1.8573 -2.7323 1.2432 -2.6405 -1.3037 -0.7778 2.1198 0.7653 -2.168 1.016 0.0484 -2.3906 1.6229 1.2385 3.1198 -0.0263 -3.3461 1.6062 -1.6575 2.1941 2.4638 0.7999 -3.5687 2.4166 2.4471 3.3046 3.288 4.1455 0.6191 0.4501 -1.9756 0.4231 -0.5142 0.8888 1.2242 -2.7464 1.728 1.6298 0.7585 -2.5838 -3.2579 -2.6971 -1.82 -0.9604 -0.7874 -2.9524 -4.1455 0.6492 0.3034 -2.5285 1.8446 2.2316 0.6193 1.1615 3.1198 3.7398 3.1198 -0.6272 -0.2813 -3.9654 -3.4232 1.3845 0.9975 -1.2358 -1.203 -2.0792 2.8133 2.2712 2.6855 3.0725 0.4506 1.3122 1.1492 -2.9642 -3.7066 -4.1731 1.8122 2.5546 3.0211 2.2253 1.8384 3.5264 3.9133 3.0662 2.6792 4.4644 4.6772 3.8266 5 5 5 5 6 6 6 6 6 6 14 15 16 18 19 21 22 24 25 35 52 2 3 4 27 5 6 7 8 42 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1310 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001A2000000000000000400000000800000001A00000800000D54B08003020800000600880200D0080000080020200000080100000811141200200002500005C0000F2003C8E8FC8E80000000000000000000000000000001800004200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetoxy-3a,4-di(butanoyloxy)-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 octanoic acid [(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methyl-1-oxobutoxy]-3a,4-bis(1-oxobutoxy)-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>S</I>,3<I>a</I><I>S</I>,4<I>S</I>,6<I>S</I>,6<I>a</I><I>R</I>,7<I>S</I>,8<I>S</I>,9<I>S</I>)-6-acetyloxy-3<I>a</I>,4-di(butanoyloxy)-2,3-dihydroxy-3,6,9-trimethyl-8-[(2<I>S</I>)-2-methylbutanoyl]oxy-4,5,6<I>a</I>,7,8,9-hexahydro-2<I>H</I>-azuleno[4,5-b]furan-7-yl] octanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-3a,4-di(butanoyloxy)-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetyloxy-3a,4-di(butanoyloxy)-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-2,3-bis(oxidanyl)-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] octanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 caprylic acid [(2R,3S,3aS,4S,6S,6aR,7S,8S,9S)-6-acetoxy-3a,4-dibutyryloxy-2,3-dihydroxy-3,6,9-trimethyl-8-[(2S)-2-methylbutanoyl]oxy-4,5,6a,7,8,9-hexahydro-2H-azuleno[4,5-b]furan-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H60O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h22-23,25,30-32,35,44-45H,10-21H2,1-9H3/t22-,23-,25-,30+,31-,32-,35+,36-,37+,38+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SGAQQASYPIDFFF-VGNHWOMUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.40339196 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H60O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(=O)OC1C(C(C2=C3C(C(CC(C12)(C)OC(=O)C)OC(=O)CCC)(C(C(O3)O)(C)O)OC(=O)CCC)C)OC(=O)C(C)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCC(=O)O[C@@H]1[C@H]([C@H](C2=C3[C@]([C@H](C[C@]([C@@H]12)(C)OC(=O)C)OC(=O)CCC)([C@]([C@@H](O3)O)(C)O)OC(=O)CCC)C)OC(=O)[C@@H](C)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 181 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.40339196 51 10 10 0 0 0 0 0 1 -1