442340 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 17 17 17 18 19 19 20 20 21 21 22 14 20 16 20 18 39 5 10 17 6 7 23 8 9 12 24 25 11 15 13 14 11 26 27 28 29 13 19 18 16 16 30 31 32 33 21 22 34 35 36 22 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 5 4 6 7 23 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 7.3092 7.3092 7.3211 2.8816 3.7209 4.6309 3.7129 4.6309 5.4969 2.9072 3.7727 4.6149 5.513 6.3629 5.4969 6.3629 2 6.4649 4.6066 7.8928 6.4816 5.5462 2.9752 3.1028 3.4993 2.7054 2.2944 4.1737 3.3786 5.4969 1.7073 1.4534 2.2927 4.0684 8.3536 8.3536 7.0221 5.5486 7.8639 0.7936 2.4031 -0.4472 1.1197 0.5915 1.0984 -0.4501 2.0984 0.5984 2.1111 2.5953 -0.9709 -0.4431 1.0984 2.5984 2.0984 0.6477 -0.9638 -2.0559 1.5984 -2.0486 -2.5984 0.1835 -0.3393 -1.0321 2.6974 2.0168 3.0681 3.074 3.2184 1.1943 0.355 0.1011 -2.3638 1.1836 2.0131 -2.3524 -3.2184 -0.7468 6 8 8 8 8 8 8 8 8 8 8 8 8 5 6 6 8 9 12 12 13 14 15 18 19 21 23 8 9 15 14 13 19 18 16 16 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 444 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001200000003C60C1000000000048F14000001E00000800000C2CC19807320E830006008002204200008208002020000888000E8C881D262286B11BA4702A64C0118EB807F0F0FF0EA000030000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]eicosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12<I>R</I>)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0<SUP>2,6</SUP>.0<SUP>8,20</SUP>.0<SUP>14,19</SUP>]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12R)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]eicosa-1(20),2(6),7,14(19),15,17-hexaen-18-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H17NO3/c1-19-6-5-11-8-14-18(22-9-21-14)17-15(11)12(19)7-10-3-2-4-13(20)16(10)17/h2-4,8,12,20H,5-7,9H2,1H3/t12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IKMXUUHNYQWZBC-GFCCVEGCSA-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 2021.10.14 295.12084340 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H17NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 295.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC3=C(C4=C2C1CC5=C4C(=CC=C5)O)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC3=C(C4=C2[C@H]1CC5=C4C(=CC=C5)O)OCO3 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 2021.10.14 295.12084340 22 1 1 0 0 0 0 0 1 -1