443958 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 71 9 8 8 8 8 8 8 8 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 32 33 33 35 36 36 36 14 11 21 13 21 17 60 22 31 35 34 35 10 11 16 20 12 15 37 13 22 14 19 38 15 39 17 18 40 41 17 42 43 44 24 27 28 23 45 46 47 48 49 25 26 31 24 50 51 32 29 52 53 30 54 55 56 57 58 33 59 30 61 62 63 64 65 66 34 67 34 68 36 69 70 71 1 1 1 1 1 1 1 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 16 20 1 1 10 9 15 12 37 2 1 11 2 9 13 22 1 1 12 10 14 19 38 1 1 13 3 11 15 39 1 1 14 1 12 17 18 1 1 17 4 16 14 44 2 1 18 14 24 27 28 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8.1531 5.0436 5.6956 7.6291 5.2601 3.6654 12.103 2.4205 6.763 7.6291 6.026 8.4951 6.4311 8.4951 7.4198 6.763 7.6291 9.389 9.389 6.1202 4.8398 5.3307 10.2951 10.2951 4.6328 3.9734 8.7404 9.3639 3.6383 3.2308 4.3606 11.2389 10.2951 11.2389 2.6953 2 8.3161 8.4885 6.7758 7.419 8.0363 6.551 6.1524 7.0921 8.9844 9.7826 6.5952 5.7217 5.6453 10.5041 10.9059 4.6333 5.2494 4.3374 3.5122 9.2122 8.3382 8.2685 8.8211 7.0921 3.0488 3.7678 2.8659 2.6941 3.8469 4.6133 11.7746 10.2879 2.4456 1.5689 1.5544 1.7638 -0.9497 -2.4108 2.3241 0.8732 0.3517 2.9685 -0.8525 -0.1759 -0.6759 -0.843 -0.1759 -1.7508 0.8241 -1.6477 0.8241 1.3241 1.3587 -0.7106 0.5901 -1.9166 -0.1243 -0.1967 0.8449 -2.895 -1.4174 2.1198 2.4434 -3.0004 -2.0872 -0.367 1.3801 3.0004 2.4651 0.109 0.8277 -1.1764 -1.0259 -2.5278 -2.2677 -1.7138 1.4067 0.7164 1.6341 -1.1804 -1.1896 0.9887 1.0651 0.1916 -0.7804 -0.0906 -3.515 -2.9592 -0.9155 -1.0029 2.522 2.5917 1.7176 2.743 2.6341 -3.1925 -3.6067 -1.5859 -2.3976 -0.7142 -0.9332 1.0681 3.6203 1.2588 1.2733 0.3966 6 5 6 6 6 5 6 6 9 10 11 12 13 14 17 18 20 37 22 38 39 1 4 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07839000000000000000000000000000001A3040000306080000000120060C00000001B00000800000F54A080020208000006008802A0D2080200000020000008080140004811101600010422400005A0000E0183C8ECFCCF8000000000000000C00006000030000180000C200000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxo-ethyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxo-8-spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-diene-6,1'-cyclopentane]yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(1<I>S</I>,2<I>S</I>,4<I>R</I>,8<I>S</I>,9<I>S</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.0<SUP>2,9</SUP>.0<SUP>4,8</SUP>.0<SUP>13,18</SUP>]icosa-14,17-diene-6,1&apos;-cyclopentane]-8-yl]-2-oxoethyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-9,13-dimethyl-16-oxospiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxoethyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoranyl-9,13-dimethyl-11-oxidanyl-16-oxidanylidene-spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-oxidanylidene-ethyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-16-keto-9,13-dimethyl-spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]eicosa-14,17-diene-6,1'-cyclopentane]-8-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ILKJAFIWWBXGDU-MOGDOJJUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 502.23668161 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H35FO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 502.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OCC(=O)C12C(CC3C1(CC(C4(C3CCC5=CC(=O)C=CC54C)F)O)C)OC6(O2)CCCC6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 502.23668161 36 8 8 0 0 0 0 0 1 -1