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84 33 85 34 86 35 87 36 88 37 89 38 90 39 41 40 42 91 92 93 94 95 96 43 97 44 98 44 99 100 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 5 1 9 7 19 2 1 6 2 10 8 20 2 1 7 1 5 11 17 1 1 8 2 6 12 18 1 1 15 3 13 11 53 2 1 16 4 14 12 54 2 1 19 5 61 25 77 27 2 1 20 6 62 26 78 28 2 1 27 25 29 31 85 33 2 1 28 26 30 32 86 34 2 1 33 31 87 35 89 37 2 1 34 32 88 36 90 38 2 1 37 35 39 41 97 43 2 1 38 36 40 42 98 44 2 1 43 41 99 44 100 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 18.0976 5.4646 21.5981 2 18.5981 4.5981 19.0981 4.5981 19.0981 3.732 20.0981 3.732 20.0981 2.866 20.5981 2.866 19.5981 4.5981 18.0981 5.0981 19.5982 18.9244 2.866 3.732 17.0981 6.0981 16.5981 6.5981 17.0981 6.0981 15.5981 7.5981 15.0981 8.0981 14.0981 9.0981 13.5981 9.5981 14.0981 9.0981 12.5981 10.5981 12.0981 11.0981 20.6807 19.9904 3.3335 4.1306 19.9904 20.6807 2.654 2.2554 20.9081 2.866 20.135 19.9081 19.0611 3.9781 4.5981 5.2181 18.2057 4.7881 19.0613 19.9082 20.1351 18.3138 18.8168 19.535 3.176 2.3291 2.556 4.352 3.732 3.112 21.9081 2 16.7881 6.4081 16.5611 17.4081 17.635 6.635 5.7881 5.5611 15.2881 7.9081 15.4081 7.7881 13.7881 9.4081 13.5611 14.4081 14.635 9.635 8.7881 8.5611 12.2881 10.9081 12.4081 10.7881 5.3904 -4.6362 4.5241 -5.6362 4.5241 -4.1362 5.3901 -5.1362 3.6581 -3.6362 5.3901 -5.6362 3.6581 -4.1362 4.5241 -5.1362 6.2562 -6.1362 3.6581 -3.2701 2.7921 2.6733 -3.1362 -2.6362 3.6581 -3.2701 2.792 -2.4041 1.926 -1.5381 2.792 -2.4041 1.926 -1.5381 1.926 -1.5381 1.06 -0.6721 0.194 0.194 1.06 -0.6721 0.194 0.194 5.6022 6.0007 -6.1111 -6.1111 3.0475 3.446 -3.5535 -4.2438 5.061 -5.7562 5.9462 6.7931 6.5662 -6.1362 -6.7562 -6.1362 3.0475 -2.7332 2.482 2.2552 3.1022 2.7809 2.0627 2.5656 -2.5992 -2.8262 -3.6731 -2.6362 -2.0162 -2.6362 5.061 -6.2562 4.195 -3.8071 1.616 1.3891 2.236 -1.2281 -1.0011 -1.8481 3.329 -2.941 1.3891 -1.0011 2.463 -2.075 -0.116 -0.343 0.504 0.504 0.7309 -0.116 1.5969 -1.209 -0.343 0.7309 5 5 5 5 5 5 5 6 7 8 15 16 19 20 17 18 3 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F07C3800000000000000000000001224000000000000306000000489000000000000001A00000800000E54A0800202000000060080022042000000000020000008080000000808140200210002500005C00008A003C0E0F40F80000000000000004200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,3<I>S</I>,6<I>S</I>)-6-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-18-[(1<I>S</I>,4<I>S</I>,6<I>R</I>)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-oxidanyl-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SZCBXWMUOPQSOX-WVJDLNGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 9.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.41786026 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 65.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.41786026 44 6 6 0 9 9 0 0 1 -1