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84 85 86 37 87 88 89 90 38 91 39 92 41 93 40 94 42 43 42 95 96 97 98 99 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 2 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 2 1 1 1 1 2 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 2 1 1 1 1 1 1 1 4 1 6 7 12 1 1 9 2 8 7 48 2 1 11 1 15 10 50 2 1 17 16 26 22 61 2 1 21 3 25 18 68 2 1 15 11 19 20 67 28 2 1 26 17 76 29 82 31 2 1 28 20 80 30 83 32 2 1 31 29 33 34 87 37 2 1 32 30 35 36 91 38 2 1 37 34 92 39 94 40 2 1 38 36 93 41 95 42 2 1 40 39 43 42 96 41 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 6.0812 2.5369 22.6648 5.135 4.269 5.135 4.269 3.403 3.403 6.0812 6.6648 5.135 3.769 4.769 7.6648 20.1648 19.6648 21.1648 8.1648 8.1648 21.6648 20.1648 20.1648 19.2988 21.1648 18.6648 19.6648 9.1648 18.1648 9.6648 17.1648 10.6648 16.6648 16.6648 11.1648 11.1648 15.6648 12.1648 15.1648 14.1648 12.6648 13.6648 13.6648 3.8705 4.6675 3.1909 2.7924 3.403 6.2738 6.9466 4.515 5.135 5.755 4.3059 3.459 3.232 5.3059 5.079 4.232 2 19.3548 21.7474 21.0572 7.6279 8.4748 8.7018 7.8548 21.9748 20.7848 20.1648 19.5448 19.6088 18.7619 18.9888 21.4748 18.3548 19.1279 19.3548 20.2018 9.4748 22.9748 18.4748 9.3548 17.2018 16.3548 16.1279 16.9748 10.6279 11.4748 11.7018 10.8548 15.3548 12.4748 15.4748 12.3548 13.9748 14.2018 13.3548 13.1279 -4.4518 -4.6471 3.2811 -4.1471 -2.6471 -3.1471 -4.6471 -3.1471 -4.1471 -2.8424 -3.6471 -5.1471 -1.7811 -1.7811 -3.6471 4.1471 3.2811 4.1471 -4.5131 -2.7811 3.2811 2.4151 5.1471 4.6471 2.4151 3.2811 1.549 -2.7811 2.4151 -1.9151 2.4151 -1.9151 3.2811 1.549 -2.7811 -1.049 1.549 -1.049 0.683 0.683 -0.183 -0.183 1.549 -5.1221 -5.1221 -2.5645 -3.2548 -4.7671 -2.2531 -4.1994 -5.1471 -5.7671 -5.1471 -1.4711 -1.2442 -2.0911 -2.0911 -1.2442 -1.4711 -4.3371 2.7442 4.3592 4.7577 -4.8231 -5.0501 -4.2031 -2.2442 2.7442 5.1471 5.7671 5.1471 5.184 4.9571 4.1102 1.8781 3.818 1.859 1.0121 1.239 -3.318 3.818 1.8781 -1.3781 3.5911 3.818 2.9711 1.0121 -3.0911 -3.318 -2.4711 -0.5121 2.086 -1.586 0.1461 0.3539 -0.7199 1.859 2.086 1.239 5 5 6 6 5 4 9 11 17 21 12 2 15 26 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1320 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000100000000304000000000000040000000001A00000800000F54A0800202000000060080022042000000000020000008080000000808140200210002500005800008B00380E05C0F80000000000000000000061000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,6<I>S</I>,7<I>a</I><I>R</I>)-2-[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>,16<I>E</I>)-17-[(1<I>R</I>,4<I>R</I>)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7<I>a</I>-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S,7aR)-4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-[(1R,4R)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran-6-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,6S,7aR)-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-1,5,10,14-tetramethyl-hexadeca-1,3,5,7,9,11,13,15-octaenyl]-4,4,7a-trimethyl-2,5,6,7-tetrahydrobenzofuran-6-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56O3/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,36+,40+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JRHJXXLCNATYLS-NGZWBNMCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.42294564 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(CC(C1C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CC(CC3(O2)C)O)(C)C)C)C)(C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C[C@@H](CC([C@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/[C@H]2C=C3[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 584.42294564 43 5 5 0 8 8 0 0 1 -1