5833 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 16 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 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 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 28 29 29 29 16 28 9 24 24 27 28 7 9 11 17 8 12 30 10 16 31 15 18 13 14 32 14 33 34 15 35 36 19 21 22 37 38 39 40 20 41 42 43 44 23 45 46 20 26 47 48 25 49 50 51 52 53 24 54 55 27 56 57 27 58 29 59 60 61 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 6 7 9 11 17 1 1 7 6 12 8 30 2 1 8 7 10 16 31 1 1 9 2 15 6 18 2 1 10 8 13 14 32 1 1 13 10 21 19 22 2 1 16 1 8 20 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 49 50 51 52 53 54 55 56 57 58 59 60 61 3.7319 7.1536 8.5366 6.4213 2.8486 6.3682 5.5021 5.5021 6.1589 6.3682 7.2342 4.7651 6.3842 7.2342 5.1702 4.5921 7.353 5.9493 5.4862 4.5841 7.3361 7.2464 6.8145 7.5588 7.3529 5.4778 6.4174 2.8602 2 4.7252 4.7693 7.1075 7.4462 7.8448 4.3997 4.2286 7.8448 7.4462 4.5806 5.2989 4.0522 7.2453 7.9635 7.4606 5.36 5.6962 4.3705 3.9741 7.5362 7.9486 6.9322 7.7809 7.5605 6.4492 7.2745 7.962 7.5709 4.9397 1.6838 1.4667 2.3162 -0.3759 -2.7418 -3.8657 4.3239 1.1139 -1.8728 -1.3728 -0.3728 -2.8446 0.1272 -1.3728 -2.0399 1.1687 -0.3728 -2.9477 0.134 -2.0464 -3.8224 1.6964 1.1756 1.6893 0.662 -4.3239 -3.6561 2.7742 2.7814 3.3239 0.114 -0.396 -1.0281 -0.8035 0.5465 -1.9554 -1.2651 -1.539 -2.3507 -0.4805 0.2098 -3.1394 -3.5542 0.4389 -2.657 -2.1541 -1.4359 -3.6298 -4.3884 1.7577 1.0648 1.1025 1.786 0.1275 0.3479 1.1966 -4.8249 -4.7396 2.6587 3.3546 3.0894 0.1373 -0.7122 -0.9293 5 6 5 5 6 5 6 6 7 8 9 10 13 16 17 30 31 2 32 22 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 818 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07838004000000000000000000000000001A2000000306080000000000060C00000001A04000000000F4484C0008208000004088802A0D208000000002000100008010000480000122001000200000480002801038AC8F08F8000000000000000A00005000028000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ethanethioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxo-7-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>S</I>-[(7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-10,13-dimethyl-3,5&apos;-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1<I>H</I>-cyclopenta[a]phenanthrene-17,2&apos;-oxolane]-7-yl] ethanethioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-bis(oxidanylidene)spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanethioic acid S-[(7R,8R,9S,10R,13S,14S,17R)-3,5'-diketo-10,13-dimethyl-spiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-tetrahydrofuran]-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LXMSZDCAJNLERA-ZHYRCANASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.20213067 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H32O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 85.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.20213067 29 7 7 0 0 0 0 0 1 10