5281224 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 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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 11 71 12 72 19 20 7 9 13 14 8 10 15 16 11 45 46 12 47 48 17 21 18 22 19 49 20 50 51 52 53 54 55 56 57 58 59 60 61 62 19 23 20 24 25 63 26 64 65 66 67 68 69 70 27 73 28 74 29 31 30 32 75 76 77 78 79 80 33 81 34 82 35 83 36 84 37 85 38 86 39 41 40 42 87 88 89 90 91 92 43 93 44 94 44 95 96 1 1 1 1 2 2 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 1 1 1 2 1 2 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 11 1 7 19 49 1 1 12 2 8 20 50 1 1 21 9 63 25 73 27 2 1 22 10 64 26 74 28 2 1 27 25 29 31 81 33 2 1 28 26 30 32 82 34 2 1 33 31 83 35 85 37 2 1 34 32 84 36 86 38 2 1 37 35 39 41 93 43 2 1 38 36 40 42 94 44 2 1 43 41 95 44 96 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 11.6603 3.866 9.9282 5.5981 12.5263 3 12.5263 3 11.6603 3.866 11.6603 3.866 13.5263 13.0263 2 2.5 10.7942 4.732 10.7942 4.732 11.6603 3.866 9.9282 5.5981 10.7942 4.732 10.7942 4.732 11.6603 3.866 9.9282 5.5981 9.9282 5.5981 9.0622 6.4641 9.0622 6.4641 9.9282 5.5981 8.1962 7.3301 8.1962 7.3301 13.1369 12.7383 2.3894 2.788 12.1972 4.403 13.5263 14.1463 13.5263 12.4893 13.3363 13.5632 2 1.38 2 3.0369 2.19 1.9631 12.1972 3.3291 9.6182 9.3913 10.2382 5.9081 6.135 5.2881 12.1972 3.3291 10.2573 5.269 11.3503 12.1972 11.9703 4.176 3.3291 3.556 9.3913 6.135 10.4651 5.0611 8.5252 7.001 9.6182 10.4651 10.2382 5.9081 5.0611 5.2881 7.6592 7.8671 8.7331 6.7932 10.25 -10.25 9.25 -9.25 7.75 -7.75 8.75 -8.75 7.25 -7.25 9.25 -9.25 7.75 6.884 -7.75 -6.884 7.75 -7.75 8.75 -8.75 6.25 -6.25 7.25 -7.25 5.75 -5.75 4.75 -4.75 4.25 -4.25 4.25 -4.25 3.25 -3.25 2.75 -2.75 1.75 -1.75 1.25 -1.25 1.25 -1.25 0.25 -0.25 8.6423 9.3326 -8.6423 -9.3326 9.56 -9.56 7.13 7.75 8.37 6.574 6.347 7.194 -7.13 -7.75 -8.37 -6.574 -6.347 -7.194 5.94 -5.94 7.7869 6.94 6.7131 -7.7869 -6.94 -6.7131 10.56 -10.56 6.06 -6.06 3.7131 3.94 4.7869 -3.7131 -3.94 -4.7869 4.56 -4.56 2.94 -2.94 3.06 -3.06 0.7131 0.94 1.7869 -0.7131 -0.94 -1.7869 1.56 -1.56 -0.06 0.06 5 5 11 12 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 1340 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 00000371F07C3800000000000000000000000000000000000000204000000000000000000000001A00000800000E14A080020200000002008802A052000200000020000008080140004808101200010000400004C0000881038888C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxo-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-1-cyclohex-2-enone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>S</I>)-6-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>)-18-[(4<I>S</I>)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-2,4,4-trimethyl-6-oxidanyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(4S)-2,6,6-trimethyl-4-oxidanyl-3-oxidanylidene-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-3-keto-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MQZIGYBFDRPAKN-UWFIBFSHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 596.38656014 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H52O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 596.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(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)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 74.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 596.38656014 44 2 2 0 9 9 0 0 1 -1