16061289 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 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 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 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 40 41 41 42 43 43 43 5 54 11 19 74 5 6 8 9 7 44 10 12 11 45 46 47 48 49 50 51 52 11 13 14 53 55 56 57 15 58 16 17 59 60 61 18 62 21 63 20 22 23 24 64 65 25 66 67 68 69 70 71 72 26 73 27 29 28 75 76 77 78 30 31 32 79 80 81 82 33 83 34 84 35 85 37 86 36 87 39 40 38 88 41 43 42 89 90 91 92 42 93 94 95 96 97 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 1 4 7 44 1 1 12 6 53 14 58 15 2 1 15 14 16 17 62 18 2 1 18 17 63 21 66 25 2 1 24 20 73 26 75 28 2 1 25 21 27 29 79 32 2 1 28 26 30 31 83 33 2 1 32 29 84 34 86 37 2 1 33 31 85 35 87 36 2 1 36 35 40 39 89 42 2 1 37 34 88 38 43 41 2 1 41 38 93 42 94 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 2.134 5.5981 15.1244 3 3 3.866 3.866 2 2.5 4.732 4.732 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 14.2583 13.3923 6.4641 13.7583 14.7583 13.3923 6.4641 12.5263 5.5981 12.5263 7.3301 13.3923 11.6603 7.3301 11.6603 8.1962 10.7942 10.7942 8.1962 9.0622 9.9282 11.6603 9.0622 9.9282 9.9282 3 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 3.3291 2.134 5.9081 6.135 5.2881 5.269 4.176 3.3291 3.556 6.135 5.0611 13.1803 12.7817 7.001 14.2953 13.4483 13.2214 14.2214 15.0683 15.2953 13.9292 15.1244 11.9893 5.9081 5.0611 5.2881 7.8671 13.0823 13.9292 13.7023 11.1233 6.7932 12.1972 8.7331 10.2573 7.6592 9.3913 11.3503 12.1972 11.9703 8.5252 10.4651 9.6182 10.4651 10.2382 -10.25 -10.25 10.25 -8.75 -9.75 -8.25 -10.25 -8.75 -7.884 -8.75 -9.75 -7.25 -8.25 -6.75 -5.75 -5.25 -5.25 -4.25 9.75 9.25 -3.75 10.616 8.884 8.25 -2.75 7.75 -2.25 6.75 -2.25 6.25 6.25 -1.25 5.25 -0.75 4.75 3.75 0.25 0.75 3.25 3.25 1.75 2.25 0.25 -10.37 -10.7249 -10.7249 -8.13 -8.75 -9.37 -7.574 -7.347 -8.194 -6.94 -10.87 -8.7869 -7.94 -7.7131 -7.06 -4.7131 -4.94 -5.7869 -5.56 -3.94 9.8326 9.1423 -4.06 10.926 11.153 10.306 8.574 8.347 9.194 7.94 10.87 8.06 -1.7131 -1.94 -2.7869 -2.56 5.7131 5.94 6.7869 6.56 -0.94 4.94 -1.06 5.06 0.56 3.56 2.7131 2.94 3.7869 2.06 1.94 -0.2869 -0.06 0.7869 5 5 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000000000000000000000000000000000000000200000000000000000000000001A00000800000E54A080020200000002008802A052000000000020000008080100004808101600010000400004E0000881038888C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>R</I>)-5-hydroxy-3-[(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>,19<I>E</I>,21<I>E</I>)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethylcyclohex-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethyl-24-oxidanyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-5-oxidanyl-cyclohex-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5R)-5-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-24-hydroxy-3,7,12,16,20,24-hexamethyl-pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C40H54O3/c1-30(19-13-21-32(3)22-14-23-33(4)25-16-28-39(7,8)43)17-11-12-18-31(2)20-15-24-34(5)26-27-36-35(6)37(41)29-38(42)40(36,9)10/h11-27,38,42-43H,28-29H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,27-26+,30-17+,31-18+,32-21+,33-23+,34-24+/t38-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GJFBHWJTMDTLNX-UWCSZFODSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 11.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.40729558 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H54O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(C(CC1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C([C@@H](CC1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/CC(C)(C)O)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.40729558 43 1 1 0 11 11 0 0 1 -1