5281744 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 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 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 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 17 17 17 18 18 20 20 20 21 22 22 23 23 24 24 25 25 25 9 16 15 19 16 17 42 19 22 48 8 11 13 9 12 26 10 27 11 28 29 30 31 14 15 14 32 33 34 35 36 18 19 21 22 20 23 21 37 38 24 39 40 25 41 43 44 45 46 47 1 1 1 1 2 1 1 2 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 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 7 9 12 26 1 1 9 1 8 10 27 1 1 17 4 19 21 22 1 1 18 16 20 23 25 41 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 4.5787 7.1188 2.866 5.8496 7.9848 7.4969 5.4255 5.4255 4.5787 3.8842 4.4056 6.2721 6.3609 6.9692 6.2721 3.732 6.2721 3.732 7.1188 4.5787 5.4255 6.5309 2.866 5.4255 2 5.4255 3.7721 3.4106 3.4329 4.6198 3.8529 6.8976 6.119 7.5892 5.6615 6.0601 4.1802 4.9772 5.9133 6.4769 2.866 5.2319 5.9624 4.8885 2.31 1.4631 1.69 7.6573 0.5343 0.0455 0.5455 -2.3273 -1.4322 -2.6457 2.9785 2.0008 1.512 2.4408 3.2229 1.512 3.2446 2.4408 0.5343 0.0455 -1.421 -0.9322 -0.9322 -1.421 -0.9322 -2.3869 -1.4322 0.0678 -0.9322 1.1508 1.2438 2.8409 2.0156 3.8047 3.5039 3.555 3.8155 2.442 0.642 -0.0483 -1.8959 -1.896 -2.441 -3.0046 -2.0522 -2.3814 0.3778 0.3778 -0.3952 -0.6222 -1.4691 -3.2446 5 5 6 8 9 17 26 27 4 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 667 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07A3800000000000000000000000000000162000000000000000000100000000000001E00000800000C7CE18006020803000600880220D2080280000020000000080148004803141600A10007500007E0009B3183D86C1C4C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,4<I>Z</I>,7<I>S</I>,17<I>R</I>)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.0<SUP>14,17</SUP>]heptadec-11-ene-3,8-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-7-(hydroxymethyl)-6-methylidene-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4Z,7S,17R)-4-ethylidene-7-(hydroxymethyl)-6-methylidene-7-oxidanyl-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4Z,7S,17R)-4-ethylidene-7-hydroxy-6-methylene-7-methylol-2,9-dioxa-14-azatricyclo[9.5.1.014,17]heptadec-11-ene-3,8-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,14-15,20,23H,2,5-10H2,1H3/b12-3-/t14-,15-,18-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SVCNNZDUGWLODJ-RAYFHMIRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.15253745 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23NO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 349.15253745 25 3 3 0 1 1 0 0 1 -1