70074197 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 8 8 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 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 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 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 31 31 32 32 33 33 34 34 35 35 37 37 38 38 38 39 39 40 40 40 41 42 42 42 43 43 43 44 44 45 45 45 46 46 47 47 47 48 48 48 49 49 49 50 50 50 12 32 30 35 33 36 32 38 35 40 36 37 44 39 45 41 46 44 47 46 48 13 14 21 15 22 51 18 20 26 16 19 52 17 25 28 23 27 53 19 54 55 56 57 24 31 58 24 59 60 23 61 62 63 64 65 66 29 67 68 69 70 71 30 72 73 74 75 76 30 77 78 79 33 34 80 81 82 83 36 84 37 85 39 86 42 87 88 41 89 41 43 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 49 105 106 50 107 108 109 110 111 112 113 114 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 14 21 1 1 13 12 15 22 51 1 1 14 12 20 18 26 2 1 15 13 16 19 52 1 1 16 15 25 17 28 2 1 17 16 27 23 53 2 1 20 14 31 24 58 2 1 30 2 29 27 79 2 1 35 2 37 5 85 2 1 37 7 39 35 86 2 1 39 8 37 41 89 1 1 40 5 43 41 90 2 1 41 9 40 39 91 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 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 8.9613 7.1962 5.3572 10.6933 5.4641 5.9923 7.1962 5.4641 3.732 8.0622 2.866 8.0934 8.0972 7.2254 7.2331 7.2211 8.1211 6.3613 6.3652 7.4309 8.8278 9.0092 9.0212 8.4192 6.2712 6.3575 8.1337 6.357 6.2586 7.1962 6.7602 9.8254 5.7659 6.966 6.3301 6.0989 6.3301 11.5574 5.4641 4.5981 4.5981 12.4254 3.732 7.1962 4.5981 3.732 8.0622 2.866 8.9282 2 8.8284 7.9676 8.8605 6.147 5.7512 5.7542 6.1554 7.6516 9.1952 9.3631 9.6212 9.2114 9.237 9.6308 9.008 8.2881 6.0689 5.6591 6.6654 5.8193 6.0495 8.3495 8.7433 6.669 5.8212 6.0449 5.649 6.0428 7.7337 10.2221 9.425 5.1766 5.8961 7.5319 6.3301 6.3301 11.9541 11.1571 4.9272 4.5981 4.5981 12.1175 12.9635 12.7333 4.042 3.1951 3.422 6.5856 6.9841 4.2881 4.0611 4.9081 3.9441 4.3426 7.4516 7.8501 3.0781 3.4766 8.6182 9.4651 9.2382 1.69 1.4631 2.31 2.5124 -2.6911 6.0261 2.5191 -2.6911 7.6911 -4.6911 -5.6911 -4.6911 -6.1911 -6.1911 3.0091 2.0091 3.5058 1.5058 0.4642 -0.0601 3.0024 2.0024 4.4784 3.679 1.5058 0.4642 4.5852 -0.0601 4.0024 -1.145 0.9675 -1.145 -1.6911 5.2201 3.0158 5.1134 6.1987 -3.1911 6.6968 -4.1911 3.0224 -4.6911 -3.1911 -4.1911 2.5258 -2.6911 -5.6911 -6.1911 -5.6911 -7.1911 -7.1911 -7.6911 -7.6911 2.4426 1.0779 -0.4794 3.5842 2.8924 2.1077 1.419 5.0578 3.1796 3.9918 1.4067 2.0918 -0.117 0.5773 4.7793 5.1912 0.526 -0.1591 4.5405 4.3103 3.4643 -1.7262 -1.0319 1.5033 1.2796 0.4318 -1.0319 -1.7262 -2.0001 3.4922 3.4892 4.9206 4.5073 6.452 -2.5711 -4.8111 3.4989 3.4958 -5.0011 -2.5711 -4.8111 1.9876 2.2178 3.0639 -2.1542 -2.3811 -3.2281 -5.5835 -6.2737 -5.6542 -6.5011 -6.7281 -6.2737 -5.5835 -7.0835 -7.7737 -7.7737 -7.0835 -8.2281 -8.0011 -7.1542 -7.1542 -8.0011 -8.2281 5 5 5 6 5 5 5 5 5 5 6 6 5 12 13 14 15 16 17 20 30 35 37 39 40 41 1 51 26 52 28 53 31 2 2 7 8 43 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C000000000000000000000000000001820000003460C1000000000060C00000001A00000000000F54B08003020800000400880220D208000000002000000008000000481104020021002210000580000E2103C0E0FC0F8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyl-2-oxanyl]oxy]-14-(ethoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3<I>S</I>,5<I>R</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>)-3-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyloxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyl-oxan-2-yl]oxy-14-(ethoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-bis(ethoxymethoxy)-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-(ethoxymethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H64O11/c1-8-42-22-46-33-25(4)49-36(35(34(33)41-7)47-23-43-9-2)50-28-13-16-37(5)27(20-28)11-12-31-30(37)14-17-38(6)29(26-19-32(40)45-21-26)15-18-39(31,38)48-24-44-10-3/h19,25,27-31,33-36H,8-18,20-24H2,1-7H3/t25-,27+,28-,29+,30-,31+,33-,34+,35-,36-,37-,38+,39-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LZRHATBCZMIZDQ-VCELIGAXSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 708.44486285 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H64O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 708.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOCOC1C(OC(C(C1OC)OCOCC)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)OCOCC)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOCO[C@H]1[C@@H](O[C@H]([C@H]([C@@H]1OC)OCOCC)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)OCOCC)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 708.44486285 50 13 13 0 0 0 0 0 1 -1