5362507 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 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 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 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 18 19 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 8 16 14 46 20 22 7 12 19 6 8 9 10 7 15 29 11 30 14 31 12 32 33 13 16 13 34 35 36 37 18 17 38 17 39 20 40 21 41 42 43 44 21 45 23 47 48 24 25 26 49 27 50 28 51 28 52 53 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 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 5 6 8 9 10 1 1 6 5 15 7 29 2 1 7 4 6 11 30 1 1 8 1 14 5 31 2 1 14 2 17 8 38 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 4.8294 4.5981 4.5981 8.7587 6.2878 7.1114 7.9351 5.4641 6.8373 6.2878 7.9351 8.1899 7.1114 5.4641 7.1114 5.4641 6.2878 7.1114 9.4399 5.4641 6.2878 4.5981 3.732 2.866 3.732 2 2.866 2 7.6578 8.2265 4.6476 6.974 6.2776 8.5456 8.1471 8.782 8.0969 5.4641 7.6483 6.2878 7.6483 8.986 9.8622 9.8938 6.2878 4.5981 5.2086 4.8101 2.866 4.269 1.4631 2.866 1.4631 -1.1372 -3.5922 1.2122 -2.1411 -1.6656 -2.1411 -1.6656 -2.1411 -0.9681 -0.7145 -0.7145 -0.9681 -0.2389 -3.0922 -3.0922 -0.2389 -3.5677 0.7121 -2.8732 0.7121 1.1877 2.2122 2.7122 2.2122 3.7122 2.7122 4.2122 3.7122 -2.7922 -2.464 -2.3775 -0.3634 -0.7013 -0.8221 -0.1319 -0.7843 -0.3551 -3.7122 -3.4022 -4.1877 1.0221 -3.2955 -3.3271 -2.4509 1.8077 -4.2122 2.1045 2.7948 1.5922 4.0222 2.4022 4.8322 4.0222 5 5 6 5 8 8 8 6 8 8 8 8 8 8 8 8 8 5 6 7 8 10 10 13 14 16 18 20 23 23 24 25 26 27 9 29 30 31 13 16 18 2 20 21 21 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 631 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001200000003C60C1020000160048C14000001E00000800000F3CE198063206830006008002204200000208002020000888000E88880D362284B11B867822A4C0118BB807B0F0FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7S,7aR,12bS)-9-benzyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-3-methyl-9-phenylmethoxy-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7S,7aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7S,7aR,12bS)-9-benzoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25NO3/c1-25-12-11-24-17-8-9-19(26)23(24)28-22-20(27-14-15-5-3-2-4-6-15)10-7-16(21(22)24)13-18(17)25/h2-10,17-19,23,26H,11-14H2,1H3/t17-,18+,19-,23-,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RDJGWRFTDZZXSM-RNWLQCGYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.18344366 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H25NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)OC3C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCC6=CC=CC=C6)O[C@H]3[C@H](C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 375.18344366 28 5 5 0 0 0 0 0 1 1