446512 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 40 40 41 41 42 42 42 42 43 43 44 45 45 46 46 46 47 47 47 48 48 48 49 49 50 50 51 52 52 52 53 53 53 54 54 55 55 55 56 56 56 14 16 15 21 14 32 19 25 25 39 24 96 26 99 41 43 41 46 45 120 54 124 57 125 57 17 22 16 18 58 24 59 18 60 61 62 63 20 23 64 27 34 65 26 31 66 29 67 68 28 35 69 31 70 30 33 27 71 72 73 30 74 75 32 76 77 78 79 40 37 80 36 81 82 83 84 85 86 87 88 38 89 90 44 91 39 92 93 94 95 97 98 45 50 43 44 53 100 47 101 102 48 103 49 52 104 51 105 106 49 107 108 109 110 51 111 55 54 112 113 114 115 116 56 57 117 118 119 121 122 123 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 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 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 1 3 17 22 1 1 15 2 16 18 58 1 1 16 1 24 15 59 2 1 19 4 23 20 64 2 1 20 19 34 27 65 2 1 21 2 31 26 66 2 1 23 19 28 35 69 1 1 24 6 16 31 70 1 1 25 4 30 5 33 2 1 26 7 27 21 71 2 1 32 3 37 29 80 2 1 41 8 9 45 50 1 1 42 43 44 53 100 1 1 43 8 47 42 101 2 1 45 10 41 48 103 1 1 46 9 49 52 104 1 1 54 11 52 56 57 1 1 37 32 91 44 102 42 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 4.3107 5.1928 5.9857 6.0422 6.046 2.5405 3.4345 6.6266 7.2144 4.8186 10.1935 10.9668 9.5655 5.1767 5.1767 4.3107 6.0427 6.0427 6.0383 5.1704 4.2947 4.3677 6.9024 3.4007 6.9101 4.2986 5.1665 7.7704 4.6767 7.7742 3.3926 5.6767 7.7781 4.3063 6.8986 7.7819 6.2645 6.9178 6.0499 2.5247 6.2198 6.4455 6.0388 5.8578 5.8131 7.8022 5.0443 6.4009 7.3954 5.2253 4.6375 8.7967 7.44 9.3845 3.643 8.5754 9.9722 5.9161 3.5778 6.2548 6.6533 6.6533 6.2548 5.3038 4.6322 5.0333 4.0577 3.8013 7.4382 2.8608 3.7604 5.3763 5.7775 7.9802 8.3814 4.0702 4.7415 8.3844 7.9885 6.2891 7.9879 8.3891 4.6184 3.7706 3.9942 6.2786 6.8962 7.5186 8.3921 7.9962 6.8811 7.3182 6.5211 5.8401 5.4389 2 2.5223 1.989 3.4369 6.6977 6.8841 5.2411 6.1775 8.0543 5.0875 4.4427 5.8436 6.5718 7.3522 7.997 4.9731 9.3539 8.6258 7.5049 8.0567 7.3752 3.5782 3.0264 3.7078 4.5664 8.211 8.0738 8.9399 10.1287 11.3312 0.3894 2.9309 -0.6984 7.452 8.452 1.3863 4.962 -5.9036 -6.7126 -7.8352 -7.6383 -8.9306 -9.9486 -0.1106 1.8894 1.3894 0.3894 1.3894 6.452 5.9553 3.4587 -0.6984 5.9487 1.8963 7.9486 4.4587 4.9554 6.4453 -1.6494 7.4453 2.9379 -1.6494 8.4453 6.4587 4.9487 9.4453 -2.4584 9.9486 9.452 3.4345 -6.8171 -4.181 -5.0945 -3.372 -7.7306 -7.5216 -5.1991 -8.5397 -8.4351 -6.9216 -6.1126 -7.417 -4.0765 -8.2261 -6.2171 -8.8139 -9.0351 2.3088 0.9588 -0.1932 0.4971 1.2818 1.972 6.8798 5.6474 3.8794 -0.1614 -0.9505 5.6366 2.2011 4.1508 4.3719 5.0606 5.8619 6.5506 -1.7783 -2.266 7.3353 8.0271 -1.5524 7.8619 8.5506 6.9944 6.7707 5.9229 4.9511 4.3287 4.9463 9.3353 10.0271 -2.3936 10.422 10.4251 10.0354 9.3467 1.6901 4.0545 3.1225 5.582 -3.6146 -5.0057 -3.4368 -8.2322 -6.9552 -4.5806 -5.0491 -8.8114 -9.1356 -9.0536 -8.5851 -7.488 -7.1453 -6.8211 -4.6931 -4.0117 -3.4598 -5.6005 -6.2819 -6.8337 -8.4016 -8.3123 -9.1783 -9.3154 -7.0217 -9.4322 6 5 6 6 6 6 5 6 5 5 5 6 5 6 5 6 6 14 15 16 19 20 21 23 24 25 26 32 41 42 43 45 46 54 1 58 59 64 34 66 35 6 4 7 37 9 53 101 10 52 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1520 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000120000000244891224000000000900000001A00000800000D54A08002020800000600880220D2080200000020000008080140000811141200210022500005C0000F3003CAE8FC8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-2'-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>)-3-[(2<I>S</I>,6<I>R</I>,8<I>S</I>,11<I>R</I>)-2-[(<I>E</I>,2<I>R</I>)-4-[(2<I>S</I>,2&apos;<I>R</I>,4<I>R</I>,4<I>a</I><I>S</I>,6<I>R</I>,8<I>a</I><I>R</I>)-4-hydroxy-2-[(1<I>S</I>,3<I>S</I>)-1-hydroxy-3-[(2<I>S</I>,3<I>R</I>,6<I>S</I>)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4<I>a</I>,7,8,8<I>a</I>-tetrahydro-4<I>H</I>-pyrano[3,2-b]pyran-6,5&apos;-oxolane]-2&apos;-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(2S,6R,8S,11R)-2-[(E,2R)-4-[(2S,2'R,4R,4aS,6R,8aR)-2-[(1S,3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-1-oxidanyl-butyl]-3-methylidene-4-oxidanyl-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-11-oxidanyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methyl-2-oxidanyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R)-3-[(2S,6R,8S,11R)-2-[(E,1R)-3-[(2S,2'R,4R,4aS,6R,8aR)-4-hydroxy-2-[(1S,3S)-1-hydroxy-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]butyl]-3-methylene-spiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-tetrahydrofuran]-2'-yl]-1-methyl-allyl]-11-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-hydroxy-2-methyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)/b10-9+/t26-,27-,28+,30+,31+,32+,33-,34+,35-,36-,37+,38+,39-,41-,42+,43-,44-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QNDVLZJODHBUFM-WFXQOWMNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 804.46599222 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H68O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 805.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)C=CC(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1CC[C@]2(CCCCO2)O[C@@H]1[C@@H](C)C[C@@H]([C@@H]3C(=C)[C@H]([C@H]4[C@H](O3)CC[C@]5(O4)CC[C@@H](O5)/C=C/[C@@H](C)[C@@H]6CC(=C[C@@]7(O6)[C@@H](CC[C@H](O7)C[C@](C)(C(=O)O)O)O)C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 804.46599222 57 17 17 0 1 1 0 0 1 -1