6440986 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 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 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 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 23 23 24 24 25 26 26 26 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 36 37 37 38 38 39 39 40 40 41 41 41 42 5 69 11 73 4 7 12 13 5 43 44 8 45 9 14 17 18 10 19 10 46 47 11 48 49 20 15 50 51 52 53 54 55 56 16 22 16 57 58 21 59 60 61 62 63 64 23 65 66 67 68 70 71 72 25 24 74 26 27 28 75 76 77 30 78 29 31 79 80 81 32 82 33 83 34 84 35 85 36 38 37 86 87 88 89 39 41 40 90 42 91 42 92 93 94 95 96 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 3 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 5 1 4 8 45 1 1 11 2 9 15 50 1 1 19 7 65 23 74 24 2 1 24 23 26 27 78 30 2 1 28 25 29 31 83 33 2 1 30 27 82 32 84 34 2 1 33 31 85 35 86 37 2 1 34 32 36 38 90 40 2 1 37 35 41 39 91 42 2 1 40 38 92 42 96 39 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 3.866 10.7942 3 3 3.866 9.9282 3.866 4.732 9.9282 4.732 10.7942 2 2.5 10.7942 11.6603 11.6603 8.9282 9.4282 3.866 5.5981 12.5263 10.7942 4.732 4.732 10.7942 3.866 5.5981 10.7942 11.6603 5.5981 9.9282 6.4641 9.9282 6.4641 9.0622 5.5981 9.0622 7.3301 8.1962 7.3301 9.9282 8.1962 2.3894 2.788 4.403 4.9441 5.3426 9.7162 9.3176 10.2573 2 1.38 2 3.0369 2.19 1.9631 12.2708 11.8723 8.9282 8.3082 8.9282 8.8913 9.1182 9.9651 3.3291 5.9081 6.135 5.2881 4.403 12.2163 13.0632 12.8363 11.3312 5.269 4.176 3.3291 3.556 6.135 11.3503 12.1972 11.9703 5.0611 9.3913 7.001 10.4651 8.5252 5.9081 5.0611 5.2881 7.8671 7.6592 6.7932 9.6182 10.4651 10.2382 8.7331 -10.5 10.5 -8 -9 -9.5 8 -7.5 -9 9 -8 9.5 -8 -7.134 7.5 9 8 8 7.134 -6.5 -7.5 7.5 6.5 -6 -5 5.5 -4.5 -4.5 4.5 4 -3.5 4 -3 3 -2 2.5 -1.5 1.5 -1.5 1 -0.5 1 0 -8.8923 -9.5826 -9.81 -9.5826 -8.8923 9.5826 8.8923 9.81 -7.38 -8 -8.62 -6.824 -6.597 -7.444 8.8923 9.5826 8.62 8 7.38 7.444 6.597 6.824 -6.19 -8.0369 -7.19 -6.9631 -10.81 6.9631 7.19 8.0369 10.81 -6.31 -3.9631 -4.19 -5.0369 -4.81 3.4631 3.69 4.5369 -3.19 4.31 -3.31 2.69 2.81 -0.9631 -1.19 -2.0369 -1.81 1.31 -0.19 0.4631 0.69 1.5369 -0.31 5 6 5 11 1 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000800000E14A08002020000000200C0122042000800000020000008080000000808100200010000400004C0000880038080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-1-cyclohex-3-enol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>)-4-[(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>)-18-[(4<I>R</I>)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethylcyclohex-3-en-1-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]cyclohex-3-en-1-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-21,23,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HNYJHQMUSVNWPV-DRCJTWAYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.412380961 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H54O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C#CC2=C(CC(CC2(C)C)O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C#CC2=C(C[C@H](CC2(C)C)O)C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 40.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 566.412380961 42 2 2 0 8 8 0 0 1 -1