5281247 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 99 100 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 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 33 33 33 34 34 35 35 36 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 44 44 44 5 6 10 60 21 82 23 83 6 7 12 8 11 9 13 14 10 45 46 10 47 48 49 50 51 52 15 53 54 55 56 57 58 59 16 61 17 18 62 63 64 19 65 29 66 22 25 26 27 24 25 28 23 67 68 24 69 70 71 30 72 73 74 75 76 77 78 79 80 31 81 32 33 34 35 84 85 86 87 38 88 36 37 89 90 91 39 92 40 93 41 94 42 95 43 96 43 97 44 98 99 100 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 1 1 1 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 5 1 7 6 12 2 1 6 1 5 8 11 1 1 10 2 9 8 49 2 1 21 3 25 24 28 2 1 23 4 22 24 69 1 1 12 5 53 15 61 16 2 1 16 15 17 18 65 19 2 1 19 18 66 29 81 31 2 1 31 29 33 34 88 38 2 1 35 32 36 37 92 39 2 1 38 34 93 40 95 42 2 1 39 37 94 41 96 43 2 1 42 40 97 43 44 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 99 100 5.4646 2 19.5981 22.0981 4.5981 4.5981 3.732 3.732 2.866 2.866 4.5981 5.0981 2.866 3.732 6.0981 6.5981 6.0981 7.5981 8.0981 19.5981 19.5981 20.5981 21.0981 20.5981 19.0981 19.5981 18.732 18.732 9.0981 18.0981 9.5981 17.0981 9.0981 10.5981 16.5981 17.0981 15.5981 11.0981 15.0981 12.0981 14.0981 12.5981 13.5981 14.0981 3.3335 4.1306 2.654 2.2554 2.866 3.9781 4.5981 5.2181 4.7881 3.176 2.3291 2.556 4.352 3.732 3.112 2 6.4081 6.635 5.7881 5.5611 7.9081 7.7881 20.4904 21.1807 21.4081 21.1807 20.4904 18.9781 19.5981 20.2181 18.4221 18.1951 19.042 19.042 18.1951 18.4221 9.4081 20.135 22.4081 16.7881 9.635 8.7881 8.5611 10.9081 16.5611 17.4081 17.635 15.2881 10.7881 15.4081 12.4081 13.7881 12.2881 13.5611 14.4081 14.635 -4.4251 -5.4251 5.7351 3.8691 -3.9251 -4.9251 -3.4251 -5.4251 -3.9251 -4.9251 -5.9251 -3.0591 -2.9251 -2.4251 -3.0591 -2.1931 -1.327 -2.1931 -1.327 3.0031 4.7351 3.0031 3.8691 4.7351 3.8691 2.0031 2.5031 5.2351 -1.327 3.8691 -0.461 3.8691 0.405 -0.461 3.0031 2.137 3.0031 0.405 2.137 0.405 2.137 1.271 1.271 0.405 -5.9001 -5.9001 -3.3425 -4.0328 -5.5451 -5.9251 -6.5451 -5.9251 -2.5222 -2.3882 -2.6151 -3.4621 -2.4251 -1.8051 -2.4251 -6.0451 -3.596 -1.017 -0.7901 -1.637 -2.73 -0.7901 2.3925 2.791 3.3322 4.9472 5.3457 2.0031 1.3831 2.0031 3.04 2.1931 1.9661 5.7721 5.5451 4.6982 -1.864 6.0451 3.3322 4.406 0.715 0.9419 0.095 -0.998 1.827 1.6001 2.447 3.54 0.9419 1.6001 -0.1319 2.674 1.808 0.095 -0.1319 0.715 5 5 5 6 5 5 6 10 21 23 12 11 2 3 4 0 Compound Canonicalized 5 2021.10.14 0 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1380 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 3 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 00000371F07C3800000000000000000000001200000000000000306000000480000000000000001A00000800000E54A0800202000000060080022042000000000020000008080000000808140200210002500005C00008B003C0E0F40F80000000000000004200061000300000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-22-35-36(5,6)25-33(41)27-38(35,9)43)15-11-12-16-30(2)18-14-20-32(4)23-24-40-37(7,8)26-34(42)28-39(40,10)44-40/h11-21,23-24,33-34,41-43H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t22?,33-,34-,38+,39+,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PGYAYSRVSAJXTE-CLONMANBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.41786026 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC=CC=C(C)C=CC=C(C)C=C=C1C(CC(CC1(C)O)O)(C)C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 73.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 600.41786026 44 5 5 0 8 8 0 0 1 -1