53316349 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 8 8 8 8 8 8 7 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 2 2 3 3 4 5 5 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 12 55 14 56 15 29 16 26 77 29 13 16 44 9 11 15 16 10 13 38 12 17 39 14 20 40 14 19 18 41 42 21 43 45 46 47 22 48 49 50 51 52 23 53 24 54 30 31 25 57 26 58 27 59 60 28 32 28 33 61 62 63 34 35 64 36 65 66 67 68 69 70 71 72 73 74 37 75 37 76 78 1 1 1 1 1 1 2 1 1 2 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 1 2 1 2 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 8 9 11 15 16 1 1 9 8 10 13 38 1 1 10 9 12 17 39 1 1 11 8 20 14 40 2 1 12 1 10 14 19 1 1 13 7 18 9 41 2 1 14 2 11 12 42 1 1 15 3 8 21 43 1 1 26 5 24 28 32 1 1 27 25 28 33 61 1 1 20 11 53 23 25 57 1 1 21 15 54 24 26 58 1 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 6.2375 3.7841 6.9312 6.4003 5.0776 7.7066 8.1229 5.5731 6.9844 7.0876 4.7071 5.7671 8.4096 4.5013 6.4051 6.4292 7.9701 9.3358 5.2381 4.7071 6.4051 10.1254 3.7071 5.5391 3.7071 4.673 3 3.7071 7.9103 9.9887 11.0516 3.7403 2 8.5761 10.7782 11.8412 11.7045 7.6964 7.0981 4.0014 8.88 3.9478 7.0014 8.5235 7.6784 8.5172 8.2617 9.006 9.7956 4.712 4.9101 5.7642 5.1455 6.9877 5.9095 3.936 3.1452 5.2291 4.306 4.0171 2.7627 3.9691 3.1992 9.4144 11.1364 3.5167 3.1621 3.964 2 1.38 2 8.1136 8.989 9.0387 10.6934 12.4154 5.5783 12.194 -2.7337 -1.6982 -0.1855 3.2599 0.7504 0.9971 2.1493 1.0095 0.4324 -1.0889 0.5095 -1.8513 0.9485 -1.0013 0.6649 2.2603 -1.5593 0.5716 -2.6999 -0.4905 1.6649 1.1853 -0.4905 2.1649 0.5095 1.6649 1.2166 1.9237 0.0181 2.1759 0.8084 1.3042 1.2166 -0.728 2.7896 1.4221 2.4127 -0.0319 -1.7088 0.9833 1.3523 -0.7219 0.8345 2.6225 -2.1064 -1.851 -1.0122 0.0466 0.1556 -2.3719 -3.226 -3.0279 -0.9289 1.8769 -3.2599 -2.2993 -0.7525 2.7018 0.349 1.0464 0.6438 2.4856 2.2793 2.4096 0.1942 1.8825 1.0806 0.7259 1.8366 1.2166 0.5966 -1.1408 -1.1906 -0.3152 3.4038 1.1884 0.3848 2.7932 5 5 6 6 6 5 5 5 8 8 6 6 8 8 8 8 8 9 10 11 12 13 14 15 22 22 26 27 30 31 35 36 16 38 17 40 1 18 2 3 30 31 5 33 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 927 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000160000000306000000000000058010000001E00100800000F7CE19806320882C00600880221D2180002000020000008888108008809343680B11186700026F60089B807FEFCFFCF8000000000000000C000060000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1<I>R</I>,2<I>R</I>,3<I>Z</I>,5<I>R</I>,7<I>S</I>,9<I>Z</I>,11<I>R</I>,12<I>S</I>,13<I>S</I>,14<I>S</I>,15<I>R</I>,16<I>S</I>)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-2-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-5,7,13,14-tetramethyl-18-oxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-5,7,13,14-tetramethyl-5,12,13-tris(oxidanyl)-18-oxidanylidene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [(1R,2R,3Z,5R,7S,9Z,11R,12S,13S,14S,15R,16S)-16-benzyl-5,12,13-trihydroxy-18-keto-5,7,13,14-tetramethyl-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H41NO6/c1-18-10-9-13-22-26(33)29(5,36)19(2)25-23(16-21-11-7-6-8-12-21)31-27(34)30(22,25)24(37-20(3)32)14-15-28(4,35)17-18/h6-9,11-15,18-19,22-26,33,35-36H,10,16-17H2,1-5H3,(H,31,34)/b13-9-,15-14-/t18-,19-,22-,23-,24+,25-,26-,28-,29-,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AVASIWUXPVFFGK-ZGCSGGDCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 511.29338803 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H41NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 511.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC=CC2C(C(C(C3C2(C(C=CC(C1)(C)O)OC(=O)C)C(=O)NC3CC4=CC=CC=C4)C)(C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C/C=C\[C@H]2[C@@H]([C@@]([C@H]([C@@H]3[C@@]2([C@@H](/C=C\[C@](C1)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)(C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 511.29338803 37 10 10 0 2 2 0 0 1 -1