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32 34 1 1 30 22 52 33 57 27 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 6.4918 9.0557 7.3578 4.7133 4.8692 4.0729 5.8783 8.9608 7.3578 7.567 6.4918 8.2238 6.4918 8.5557 8.2238 7.1165 5.5978 5.5978 7.3578 4.6918 4.6918 3.0695 4.5994 2.7568 3.7066 6.5287 4.1654 3.2307 3.8277 2.619 4.1963 5.6922 3.1669 6.9731 2.5783 5.0774 3.1968 7.9744 9.5675 8.7608 7.1648 5.605 5.9091 3.5394 2.5629 2.1679 4.1197 3.3669 4.7542 3.8031 3.5946 2 3.5156 3.2919 4.1397 4.0545 2.8876 7.5557 7.185 6.3904 5.0834 3.0482 2.1738 2.1084 5.3707 5.6237 4.7842 3.216 2.5771 3.1776 -0.7784 -2.2194 2.7216 -1.6217 2.2265 0.8498 -2.8083 -0.4455 -0.2784 -1.2503 0.2216 0.2216 1.2216 -1.3533 1.2216 -2.143 1.7562 -0.3131 1.7216 0.2007 1.2424 0.8879 1.7 1.8378 2.1505 -1.2779 -0.7852 1.8748 -0.3026 -0.0049 0.2144 -1.8258 -0.8414 -0.0562 2.6327 0.6873 0.2454 -1.9963 -0.3177 1.5316 -2.7612 -0.9331 -0.9904 1.2924 2.4266 1.6439 2.6128 2.6691 -0.5913 1.6365 2.3768 -0.0397 0.2331 -0.6147 -0.8383 0.8179 -1.3949 -0.2681 0.5265 0.1557 2.8083 3.0372 3.1026 2.2282 0.141 0.9805 1.2336 0.8651 0.2646 -0.3744 6 5 8 8 8 8 8 8 6 6 9 10 11 11 13 17 18 20 22 27 1 38 13 18 17 21 20 21 28 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07A3800000000000000000000000000000160000000304000000000000000010000001E00100800000D5CA19802320E82C006008802A5D258000200002422000888010408C80A263682B51386714026F41198B9C79FEDF4CEE000030000180000C000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-12-isopropyl-3,15-dimethyl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9<I>S</I>,10<I>E</I>,12<I>S</I>,15<I>Z</I>,17<I>R</I>,24<I>R</I>)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.0<SUP>5,23</SUP>.0<SUP>20,24</SUP>]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-3,15-dimethyl-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10E,12S,15Z,17R,24R)-9-ethyl-3,15-dimethyl-4,24-bis(oxidanyl)-12-propan-2-yl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,10E,12S,15Z,17R,24R)-9-ethyl-4,24-dihydroxy-12-isopropyl-3,15-dimethyl-13-oxa-19-azatetracyclo[15.6.1.05,23.020,24]tetracosa-1(23),2,4,10,15,20-hexaene-6,14,18,22-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H33NO7/c1-6-17-7-9-20(31)25-24-18(11-15(4)26(25)33)29(36)19(27(34)30-23(29)13-21(24)32)12-16(5)28(35)37-22(10-8-17)14(2)3/h8,10-14,17,19,22,33,36H,6-7,9H2,1-5H3,(H,30,34)/b10-8+,16-12-/t17-,19-,22+,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YCGOAPDRBBPDPY-PYRQBFBNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.22570239 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4C3(C(C=C(C(=O)OC(C=C1)C(C)C)C)C(=O)N4)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H]\1CCC(=O)C2=C(C(=CC3=C2C(=O)C=C4[C@]3([C@@H](/C=C(\C(=O)O[C@H](/C=C1)C(C)C)/C)C(=O)N4)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 507.22570239 37 4 4 0 2 2 0 0 1 -1