5282079 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 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 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 24 24 24 25 25 25 25 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 35 35 35 36 36 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 43 44 44 45 45 46 46 46 47 47 48 48 49 49 50 50 51 51 51 52 52 52 53 12 28 13 34 27 92 28 33 97 34 39 112 41 113 42 114 13 14 22 55 12 16 21 54 17 56 15 57 18 58 59 19 60 61 23 62 63 20 64 65 20 29 24 66 67 68 69 70 71 72 73 74 26 31 28 75 76 26 27 32 77 78 30 79 80 81 82 33 83 84 85 86 87 88 89 90 35 91 36 93 94 95 37 96 38 98 43 44 40 41 99 42 100 101 45 102 46 103 104 105 106 47 107 48 108 109 110 111 49 51 50 52 53 115 53 116 120 121 122 117 118 119 123 1 1 1 1 1 1 2 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 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 13 22 14 55 2 1 11 12 21 16 54 2 1 12 1 11 17 56 1 1 13 2 15 10 57 2 1 25 26 32 27 77 2 1 27 3 25 30 79 1 1 33 5 30 35 91 1 1 39 7 40 41 99 1 1 41 8 45 39 102 2 1 42 9 46 40 103 2 1 18 14 29 20 68 17 2 1 23 16 31 26 78 25 2 1 36 34 96 37 98 38 2 1 38 37 43 44 107 47 2 1 45 41 108 48 52 50 2 1 47 44 51 49 115 53 2 1 50 48 116 53 123 49 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 19.8574 16.3933 25.9196 20.7235 28.5177 15.5273 5.135 6.001 2.5369 17.2594 21.5895 20.7235 17.2594 18.1254 18.1254 22.4555 20.7235 18.9914 18.1254 19.8574 21.5895 16.3933 23.3215 18.9914 25.0536 24.1876 25.9196 19.8574 18.9914 26.7856 23.3215 25.0536 27.6517 15.5273 27.6517 14.6613 13.7953 12.9292 5.135 4.269 6.001 3.403 12.9292 12.0632 6.8671 3.403 11.1972 7.7331 10.3312 8.5991 11.1972 7.7331 9.4651 22.1264 17.7963 20.7235 16.7224 17.7269 18.5239 18.3374 18.736 22.057 22.854 20.9355 21.334 17.9133 17.5148 19.8574 22.2095 21.5895 20.9695 16.0833 15.8564 16.7033 19.3899 18.5929 25.5905 24.1876 26.4566 19.6114 18.9914 18.3714 27.1842 26.3871 23.9415 23.3215 22.7015 25.6736 25.0536 24.4336 27.6517 26.4566 27.0317 27.6517 28.2717 14.6613 29.0546 13.7953 5.672 4.6675 3.8705 6.538 3.403 13.5492 12.9292 12.3092 12.0632 6.8671 2.783 3.403 4.023 4.5981 5.4641 2 10.3312 8.5991 8.3531 7.7331 7.1131 11.8172 11.1972 10.5772 9.4651 0.56 0.56 -0.94 2.06 0.56 -0.94 -0.94 1.56 0.56 -0.94 0.56 0.06 0.06 -1.44 0.56 0.06 -0.94 -0.94 1.56 -1.44 1.56 -1.44 0.56 2.06 0.56 0.06 0.06 1.56 0.06 0.56 1.56 1.56 0.06 0.06 -0.94 0.56 0.06 0.56 0.06 0.56 0.56 0.06 1.56 0.06 0.06 -0.94 0.56 0.56 0.06 0.06 1.56 1.56 0.56 0.87 -0.63 0.91 -0.25 -1.915 -1.915 -0.0226 0.6677 -0.4149 -0.4149 -1.5226 -0.8323 2.1426 1.4523 -2.06 1.56 2.18 1.56 -0.9031 -1.75 -1.9769 2.5349 2.5349 0.87 -0.56 -0.25 0.06 0.68 0.06 1.035 1.035 1.56 2.18 1.56 1.56 2.18 1.56 0.68 -1.25 -0.94 -1.56 -0.94 1.18 0.25 -0.56 -0.25 1.035 1.035 0.87 0.68 1.56 2.18 1.56 -0.56 -0.56 -0.94 -1.56 -0.94 -1.25 1.87 0.25 -0.56 -0.56 1.56 2.18 1.56 1.56 2.18 1.56 1.18 5 5 6 5 5 5 6 5 5 6 10 11 12 13 25 27 33 39 41 42 22 21 56 2 32 3 5 7 8 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000800000D14A08002020800000600880220D2080000000020000008080100004809141200210002500005C00009B183C8ECECCE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-non-3-enyl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-hexadeca-2,4,6,8,10-pentaenoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoic acid [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6<I>S</I>,7<I>S</I>,9<I>E</I>,12<I>R</I>)-12-[(<I>E</I>,2<I>S</I>,6<I>R</I>,7<I>R</I>,9<I>R</I>)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>S</I>,13<I>S</I>,15<I>S</I>)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-7,9-dihydroxy-4,6-dimethyldec-4-en-2-yl]-7,9-dimethyl-2-oxo-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethylhexadeca-2,4,6,8,10-pentaenoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6S,7S,9E,12R)-12-[(E,2S,6R,7R,9R)-4,6-dimethyl-7,9-bis(oxidanyl)dec-4-en-2-yl]-7,9-dimethyl-2-oxidanylidene-1-oxacyclododec-9-en-6-yl] (2E,4E,6E,8E,10E,12S,13S,15S)-4,6,10-trimethyl-12,13,15-tris(oxidanyl)hexadeca-2,4,6,8,10-pentaenoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E,10E,12S,13S,15S)-12,13,15-trihydroxy-4,6,10-trimethyl-hexadeca-2,4,6,8,10-pentaenoic acid [(6S,7S,9E,12R)-12-[(E,1S,5R,6R,8R)-6,8-dihydroxy-1,3,5-trimethyl-non-3-enyl]-2-keto-7,9-dimethyl-1-oxacyclododec-9-en-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H70O9/c1-28(13-11-14-29(2)25-39(48)40(49)27-37(10)46)21-30(3)18-20-44(51)52-41-15-12-16-43(50)53-42(19-17-31(4)22-34(41)7)35(8)24-32(5)23-33(6)38(47)26-36(9)45/h11,13-14,17-18,20-21,23,25,33-42,45-49H,12,15-16,19,22,24,26-27H2,1-10H3/b14-11+,20-18+,28-13+,29-25+,30-21+,31-17+,32-23+/t33-,34+,35+,36-,37+,38-,39+,40+,41+,42-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WKTLNJXZVDLRTJ-QRRXZRELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 742.50198381 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H70O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 743.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC(=CCC(OC(=O)CCCC1OC(=O)C=CC(=CC(=CC=CC(=CC(C(CC(C)O)O)O)C)C)C)C(C)CC(=CC(C)C(CC(C)O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C/C(=C/C[C@@H](OC(=O)CCC[C@@H]1OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@@H]([C@H](C[C@H](C)O)O)O)/C)/C)/C)[C@@H](C)C/C(=C/[C@@H](C)[C@@H](C[C@@H](C)O)O)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 154 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 742.50198381 53 10 10 0 7 7 0 0 1 -1