70165754 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 8 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 30 31 31 31 32 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 45 45 45 46 46 47 47 47 48 49 49 51 51 52 52 53 53 53 54 29 38 47 38 103 44 49 46 107 48 108 49 53 50 111 50 51 114 52 115 54 116 55 117 55 16 18 20 31 17 25 56 19 29 34 23 26 35 21 22 57 22 58 59 28 39 40 60 61 24 32 27 36 62 32 63 64 30 65 66 30 37 43 33 38 67 33 68 69 70 71 72 73 74 75 76 77 78 79 80 81 41 82 83 42 84 85 44 86 87 88 89 90 91 42 45 92 93 94 95 96 97 46 98 99 100 101 48 102 48 50 104 105 51 106 52 109 54 110 54 55 112 113 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 1 1 1 1 1 1 1 1 1 15 16 20 18 31 2 1 16 15 17 25 56 1 1 17 16 29 19 34 2 1 18 15 23 26 35 1 1 19 17 22 21 57 2 1 24 23 27 36 62 1 1 27 24 30 37 43 1 1 28 21 38 33 67 2 1 38 2 3 28 44 3 1 41 36 42 45 92 1 1 44 4 38 46 98 1 1 46 5 48 44 102 2 1 47 2 48 50 104 1 1 48 6 46 47 105 1 1 49 4 51 7 106 2 1 51 10 49 52 109 1 1 52 11 54 51 110 2 1 53 7 54 55 112 1 1 54 12 52 53 113 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 10.3405 7.1962 7.6962 6.3301 4.5981 4.5981 4.5981 5.4641 7.1962 6.3301 4.5981 2.866 2 2.866 11.8964 11.393 10.3515 12.8964 9.8272 11.393 8.7423 10.3515 13.393 14.4345 11.8897 13.4067 14.9657 8.1962 9.8272 14.4483 12.0738 12.8897 8.7423 10.8548 12.7265 14.9514 16.0507 7.1962 8.75 7.8801 16.0362 16.5895 15.4757 6.3301 16.5228 5.4641 6.3301 5.4641 5.4641 6.3301 5.4641 4.5981 3.732 3.732 2.866 12.243 9.4079 11.9791 11.294 10.4646 9.7702 13.9926 11.3063 11.995 13.5105 12.8222 7.7726 15.0312 14.3399 12.684 12.1838 11.4637 13.1976 8.161 8.8554 10.3191 11.1669 11.3905 13.3375 12.6212 12.1155 14.3638 15.0457 16.6335 15.9422 9.37 8.7548 8.13 8.1942 7.3456 7.566 15.7169 17.0609 17.067 16.009 15.7918 14.9423 6.8671 15.9811 16.8245 17.0644 4.9272 7.3862 6.8671 5.4641 5.4641 4.0611 4.0611 5.4641 4.0611 5.4641 3.732 3.1951 6.8671 5.135 2.866 2 -1.1882 1.595 -0.271 -0.905 0.095 2.095 -0.905 3.595 3.595 -2.905 -3.905 -2.905 -1.405 0.095 1.4961 0.632 0.6199 1.4922 1.52 2.408 1.5325 2.42 0.6243 0.6042 -0.236 2.4003 1.5002 0.595 -0.33 2.4043 2.4802 -0.2398 -0.3425 -0.2442 2.4777 -0.3497 1.5044 0.595 2.5325 2.0392 -0.3706 0.5626 2.3604 0.095 -1.2443 0.595 2.095 1.595 -1.405 3.095 -2.405 -2.905 -1.405 -2.405 -0.905 0.6287 2.2594 2.6103 3.02 3.0296 2.6358 -0.1219 -0.4458 -0.847 3.0115 2.607 1.3319 2.6156 3.0147 2.3702 3.0904 2.5902 -0.778 -0.5583 -0.9521 -0.5562 -0.7799 0.0679 2.583 3.0887 2.3724 -0.5475 -0.9625 1.7157 2.1148 2.5277 3.1525 2.5373 2.5737 2.3533 1.5047 -0.9021 0.1599 0.9581 2.0442 2.8937 2.6766 -0.215 -1.546 -1.7859 -0.9426 0.905 -0.808 2.405 2.215 -0.785 0.405 1.785 -3.025 -3.215 4.215 -0.785 -2.095 -2.595 -4.215 -3.525 -2.025 6 5 6 5 5 6 6 5 3 5 6 5 5 6 5 6 5 5 6 15 16 17 18 19 24 27 28 38 41 44 46 47 48 49 51 52 53 54 31 56 34 35 57 62 43 67 3 45 4 5 50 6 4 10 11 55 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003468C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140000811101600010422400005A0000F0003CAECFCCF80000000000000008000040000200000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[(3S,4aS,6aR,6bS,8aR,11R,12aR,14aS,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-1-oxo-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-yl]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4,6-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[(3S,4aS,6aR,6bS,8aR,11R,12aR,14aS,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-1-oxo-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-yl]-5-[[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-oxanyl]oxy]-3,4,6-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-6-[(3<I>S</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>R</I>,11<I>R</I>,12<I>a</I><I>R</I>,14<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-1-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,11,12,12<I>a</I>,14,14<I>a</I>-tetradecahydropicen-3-yl]-5-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[(3S,4aS,6aR,6bS,8aR,11R,12aR,14aS,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-1-oxo-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-yl]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,6-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[(3S,4aS,6aR,6bS,8aR,11R,12aR,14aS,14bS)-4,4,6a,6b,8a,11,14b-heptamethyl-1-oxidanylidene-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-yl]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4,6-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R)-6-[(3S,4aS,6aR,6bS,8aR,11R,12aR,14aS,14bS)-1-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-yl]-5-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4,6-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C41H62O14/c1-18-10-12-37(4)14-15-38(5)19(20(37)16-18)8-9-22-39(38,6)13-11-21-36(2,3)23(17-24(42)40(21,22)7)41(52)32(28(46)27(45)31(55-41)34(50)51)54-35-29(47)25(43)26(44)30(53-35)33(48)49/h8,18,20-23,25-32,35,43-47,52H,9-17H2,1-7H3,(H,48,49)(H,50,51)/t18-,20+,21+,22+,23+,25+,26+,27+,28+,29-,30+,31+,32-,35+,37-,38-,39-,40+,41?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OJBGFFCNIXGXMW-AXULDPGOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.41395665 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C41H62O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(C(=O)CC(C5(C)C)C6(C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)C(=O)O)O)O)O)O)C)C)C2C1)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)C[C@@H](C5(C)C)C6([C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C)C)[C@@H]2C1)C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.41395665 55 19 18 1 0 0 0 0 1 -1