16403454 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 29 29 30 30 31 31 32 32 34 34 34 35 35 36 36 37 37 38 38 39 39 39 40 40 40 41 41 41 10 67 15 69 27 32 28 30 33 32 37 33 35 38 36 38 11 12 19 13 20 42 16 17 25 14 18 43 15 23 28 21 24 22 29 44 18 45 46 47 48 22 49 50 21 51 52 53 54 55 56 26 57 58 27 59 60 61 62 63 27 64 65 66 68 30 31 70 71 33 72 34 73 35 74 75 36 76 37 77 39 78 40 41 79 80 81 82 83 84 85 86 87 1 1 1 1 1 1 2 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 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 1 1 1 1 1 1 10 1 11 12 19 1 1 11 10 13 20 42 1 1 12 10 16 17 25 1 1 13 11 14 18 43 1 1 14 13 23 15 28 2 1 15 2 14 21 24 1 1 16 12 29 22 44 2 1 27 3 24 26 66 3 1 32 3 34 6 73 2 1 35 8 34 36 76 3 1 36 9 35 37 77 3 1 37 6 36 39 78 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 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 12.3284 9.6706 6.9353 8.3681 13.5881 6.0751 15.3486 3.3918 3.398 12.3284 11.4624 12.3284 10.5963 9.6863 9.6783 13.2746 11.4624 10.5963 13.2746 11.4784 10.5804 13.8582 8.7595 8.7429 12.3284 7.8116 7.8032 9.3516 13.5853 12.9989 14.5369 6.0712 14.5386 5.2033 4.3392 4.343 5.211 2.8113 5.2148 2 2.0045 12.2017 11.3325 13.8871 11.8609 11.0638 10.3843 9.9858 13.0236 13.812 11.6964 12.0876 10.1831 10.9813 14.3191 14.3191 9.1677 8.3696 8.3456 9.1438 12.9484 12.3284 11.7084 7.6071 7.2 7.802 12.8653 9.7537 10.2051 12.5388 12.5374 15.0378 6.0688 4.8029 5.6 4.2712 4.2798 5.7491 5.8348 5.2172 4.5948 1.6375 1.497 2.3625 2.3709 1.5044 1.6382 -1.6432 -3.1916 -2.6956 -0.0265 3.23 -1.1922 3.5058 -2.4866 -0.8772 -0.6432 -1.1432 0.3568 -0.6432 -1.1501 -2.1917 0.6615 0.8568 0.3568 -0.948 -2.1847 -2.7125 -0.1432 -0.586 -2.7414 1.3568 -1.1139 -2.1989 -0.2078 1.612 2.4221 1.9194 -2.1922 2.9194 -2.6889 -2.1856 -1.1856 -0.6889 -1.6797 0.3111 -2.2643 -1.0888 -1.5625 -0.2182 0.7577 1.3317 1.3317 0.9394 0.2491 -1.5149 -1.2572 -2.7651 -2.0692 -3.1885 -3.1854 -0.558 0.2715 -0.1193 -0.104 -3.2174 -3.2143 1.3568 1.9768 1.3568 -0.5287 -1.2153 -2.8189 -1.9532 0.2641 -3.5058 2.8377 2.008 1.5541 -2.8122 -3.1623 -3.1654 -2.8018 -0.5688 -0.381 0.3087 0.9311 0.3135 -1.7613 -2.6268 -2.7673 -0.5886 -0.7224 -1.5889 5 5 5 6 5 5 5 3 5 3 3 5 10 11 12 13 14 15 16 27 32 35 36 37 1 42 25 43 28 2 29 3 3 34 9 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001A20400003460C1000000000068C00000001A00000800000F54B08003020800000600880228D2880000000020000000080100004811041600210022500005A0000E2103C8ECFCCF8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-5,14-dihydroxy-13-methyl-17-(5-oxo-2<I>H</I>-furan-3-yl)-3-[[(4<I>R</I>,6<I>R</I>)-2,2,4-trimethyl-4,6,7,7<I>a</I>-tetrahydro-3<I>a</I><I>H</I>-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,8R,9S,10S,13R,14S,17R)-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-3-[[(4R,6R)-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H46O9/c1-18-27-24(40-28(2,3)41-27)14-26(38-18)39-20-5-10-30(17-33)22-6-9-29(4)21(19-13-25(34)37-16-19)8-12-32(29,36)23(22)7-11-31(30,35)15-20/h13,17-18,20-24,26-27,35-36H,5-12,14-16H2,1-4H3/t18-,20?,21-,22+,23-,24?,26+,27?,29-,30+,31+,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FDZGGUZEWBKPAY-BWSRQWESSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.31418304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H46O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2C(CC(O1)OC3CCC4(C5CCC6(C(CCC6(C5CCC4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C2C(C[C@@H](O1)OC3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OC(O2)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 574.31418304 41 12 9 3 0 0 0 0 1 -1