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36 88 39 40 89 90 91 41 92 42 93 94 95 96 42 97 98 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 4 3 15 7 43 2 1 6 1 12 5 46 2 1 13 2 11 16 56 1 1 15 4 57 21 70 24 2 1 22 14 71 25 76 27 2 1 24 21 26 28 80 31 2 1 27 25 29 30 84 32 2 1 31 28 85 33 87 34 2 1 32 30 86 35 88 36 2 1 34 33 37 38 92 41 2 1 36 35 40 39 93 42 2 1 41 38 97 42 98 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 97 98 3.866 11.6603 3 3.866 3 3.866 4.732 12.5263 2 2.5 12.5263 4.732 11.6603 11.6603 3.866 10.7942 10.7942 13.5263 13.0263 5.5981 4.732 11.6603 9.9282 4.732 10.7942 3.866 10.7942 5.5981 11.6603 9.9282 5.5981 9.9282 6.4641 6.4641 9.0622 9.0622 5.5981 7.3301 8.1962 9.9282 7.3301 8.1962 4.403 2.3894 2.788 4.403 2 1.38 2 3.0369 2.19 1.9631 13.1369 12.7383 5.269 12.1972 3.3291 10.5822 10.1836 13.5263 14.1463 13.5263 12.4893 13.3363 13.5632 5.9081 6.135 5.2881 4.403 5.269 12.1972 9.6182 9.3913 10.2382 12.1972 10.2573 4.176 3.3291 3.556 6.135 11.3503 12.1972 11.9703 9.3913 5.0611 10.4651 7.001 8.5252 5.9081 5.0611 5.2881 7.8671 7.6592 9.6182 10.4651 10.2382 6.7932 8.7331 -10.25 10.25 -7.75 -7.25 -8.75 -9.25 -7.75 7.75 -7.75 -6.884 8.75 -8.75 9.25 7.25 -6.25 8.75 7.75 7.75 6.884 -7.25 -5.75 6.25 7.25 -4.75 5.75 -4.25 4.75 -4.25 4.25 4.25 -3.25 3.25 -2.75 -1.75 2.75 1.75 -1.25 -1.25 1.25 1.25 -0.25 0.25 -6.94 -8.6423 -9.3326 -9.56 -7.13 -7.75 -8.37 -6.574 -6.347 -7.194 8.6423 9.3326 -9.06 9.56 -5.94 9.3326 8.6423 7.13 7.75 8.37 6.574 6.347 7.194 -7.7869 -6.94 -6.7131 -10.56 -6.06 5.94 7.7869 6.94 6.7131 10.56 6.06 -3.7131 -3.94 -4.7869 -4.56 3.7131 3.94 4.7869 4.56 -2.94 2.94 -3.06 3.06 -0.7131 -0.94 -1.7869 -1.56 1.56 0.7131 0.94 1.7869 0.06 -0.06 5 6 5 4 6 13 15 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 1270 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 00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000800000F14A0800202000000020080022042000000000020000008080000000808140200010000500004C00008900380C0C00F80000000000000000000000000000000000000000000 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,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohex-2-enyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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>,17<I>E</I>)-18-[(1<I>R</I>,4<I>R</I>)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-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,17E)-3,7,12,16-tetramethyl-18-[(1R,4R)-2,6,6-trimethyl-4-oxidanyl-cyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]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,17E)-18-[(1R,4R)-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56O2/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/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KBPHJBAIARWVSC-RGZFRNHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 11 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 568.42803102 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 568.9 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=CC2C(=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=C/[C@H]2C(=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 2021.10.14 568.42803102 42 3 3 0 9 9 0 0 1 -1