51340284 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 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 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 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 11 50 12 51 13 24 67 9 13 40 7 8 12 13 9 10 34 11 17 35 15 36 14 16 37 14 38 18 39 19 20 41 42 43 44 45 21 46 22 47 48 49 27 28 23 52 24 53 25 54 55 26 29 26 30 56 57 58 31 59 32 60 61 62 63 64 65 66 33 68 33 69 70 1 1 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 2 1 1 1 1 1 1 2 1 2 1 1 1 2 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 2 1 1 1 1 6 7 8 12 13 1 1 7 6 10 9 34 2 1 8 6 17 11 35 2 1 9 5 15 7 36 2 1 10 7 14 16 37 1 1 11 1 8 14 38 1 1 12 2 6 18 39 3 1 24 4 22 26 29 1 1 25 23 26 30 56 1 1 17 8 46 21 52 23 2 1 18 12 47 22 53 24 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 5.6437 7.1479 6.5066 3.1083 8.4264 6.812 7.8222 6.1049 8.7362 8.0995 6.3589 6.43 7.2702 7.363 9.7064 9.0664 5.139 5.564 7.6181 10.4013 4.4318 4.698 3.4659 3.832 2.9659 2.9659 10.1259 11.3715 4.1137 2 10.8208 12.0664 11.791 8.6031 5.4992 9.1448 8.2611 5.7623 6.3538 8.756 10.2203 9.454 9.2246 9.6659 8.9083 4.7834 5.564 8.2163 7.178 5.7972 6.9966 4.5923 4.2994 3.4659 2.867 2.7287 2.3554 2.7539 9.5244 11.5422 3.5188 4.2884 4.7086 2.1605 1.4011 1.8395 2.5133 10.6501 12.6679 12.2218 2.1222 -1.9596 -1.8682 -2.4535 -1.311 -0.294 -0.0399 0.4132 -0.5265 0.9641 1.4233 -1.2634 -1.2225 1.7007 -0.2843 1.2192 0.1543 -1.7634 2.6676 -1.0034 0.8614 -1.2634 0.6026 -1.7634 -0.2634 -1.2634 -1.9648 -0.7612 -2.7229 -0.0046 -2.6839 -1.4804 -2.4417 0.2958 1.0095 -0.9928 1.5627 1.2548 -1.8787 -1.8361 0.0625 0.282 0.6197 1.3774 1.8187 -0.3536 -2.3834 2.8304 3.1043 2.7229 -2.5609 1.4603 -0.7885 1.2226 0.7631 0.3094 -1.1557 -1.846 -2.115 -0.1652 -2.8976 -3.3178 -2.5482 0.5943 0.1559 -0.6035 -2.2788 -3.28 -1.3302 -2.8876 5 6 6 6 5 6 3 8 8 6 5 8 8 8 8 6 7 8 9 10 11 12 20 20 24 25 27 28 31 32 13 34 35 15 16 1 2 27 28 4 30 31 32 33 33 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 815 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3800000000000000000000000000000160000000306000000000000058010000001E00100800000F7CE19806320082C0020088022152100002000020000008888108008808343680911184700026F600889807FED8F38F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylene-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,3<I>E</I>,5<I>R</I>,7<I>S</I>,9<I>E</I>,11<I>R</I>,12<I>S</I>,14<I>S</I>,15<I>R</I>,16<I>S</I>)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.0<SUP>1,15</SUP>]octadeca-3,9-dien-18-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylidene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-5,7,14-trimethyl-13-methylidene-2,5,12-tris(oxidanyl)-16-(phenylmethyl)-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,3E,5R,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-2,5,12-trihydroxy-5,7,14-trimethyl-13-methylene-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-18-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H37NO4/c1-17-9-8-12-21-25(31)19(3)18(2)24-22(15-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)13-14-27(4,33)16-17/h5-8,10-14,17-18,21-25,30-31,33H,3,9,15-16H2,1-2,4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,21-,22-,23?,24-,25+,27-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKQNIEMKORIOQM-XDACMBELSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.27225866 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H37NO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC=CC2C(C(=C)C(C3C2(C(C=CC(C1)(C)O)O)C(=O)NC3CC4=CC=CC=C4)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(/C=C/[C@](C1)(C)O)O)C(=O)N[C@H]3CC4=CC=CC=C4)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.27225866 33 9 8 1 2 2 0 0 1 -1