442164 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 11 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 21 23 23 24 24 24 19 23 20 23 22 24 21 40 6 8 16 9 11 25 8 10 12 26 27 28 10 14 15 13 29 30 13 17 18 19 31 20 32 33 34 35 21 36 22 37 20 22 38 39 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 6 5 11 9 25 2 1 7 8 10 12 26 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 2.4721 2.906 10.8825 9.1843 7.0199 6.6493 6.9081 7.8859 5.2504 5.5092 8.6825 8.1291 8.9582 4.2485 4.7841 6.7611 8.1858 9.9013 3.5063 3.7759 9.1184 9.982 2.1019 11.7093 6.4293 7.1281 8.1906 8.4288 8.6876 9.2968 4.095 4.9515 6.1622 6.6006 7.3599 7.6678 10.4113 1.764 1.5494 8.669 11.3607 12.222 12.058 0.2787 -1.3407 -2.0062 -3.1516 2.5304 1.1817 0.2158 2.0304 0.6729 -0.293 0.8706 -0.6498 -0.0907 0.958 -1.0408 3.4963 -1.6899 -0.5328 0.2272 -0.779 -2.1538 -1.5713 -0.6884 -1.4438 2.0028 -0.6052 2.5703 1.7309 1.4906 0.9544 1.5587 -1.6378 3.3358 4.0952 3.6568 -2.0307 -0.1802 -1.2082 -0.407 -3.4963 -0.9311 -1.0951 -1.9565 6 5 8 8 8 8 8 8 8 8 8 8 8 8 6 7 9 9 10 12 12 13 14 15 17 18 19 21 25 26 10 14 15 13 17 18 19 20 21 22 20 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 488 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A38000000000000000000000000000001200000003C6080000788000048B14000001E00000800000D2CC19807320E830006008002204200008208002020000088000E8C881D262286B11BA4702B64C0118FB807B0D0F30EA0000100001040004000020000208000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]eicosa-2,4(8),9,12,14,16-hexaen-14-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>S</I>,11<I>R</I>)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>12,17</SUP>]icosa-2,4(8),9,12,14,16-hexaen-14-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]icosa-2,4(8),9,12,14,16-hexaen-14-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,11R)-15-methoxy-19-methyl-5,7-dioxa-19-azapentacyclo[9.7.2.02,10.04,8.012,17]eicosa-2,4(8),9,12,14,16-hexaen-14-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H19NO4/c1-20-8-14-11-5-16(21)17(22-2)4-10(11)3-15(20)13-7-19-18(6-12(13)14)23-9-24-19/h4-7,14-15,21H,3,8-9H2,1-2H3/t14-,15+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BXWVSGUITWLTOD-CABCVRRESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13140809 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H19NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC2C3=CC(=C(C=C3CC1C4=CC5=C(C=C24)OCO5)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C[C@@H]2C3=CC(=C(C=C3C[C@H]1C4=CC5=C(C=C24)OCO5)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 325.13140809 24 2 2 0 0 0 0 0 1 -1