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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 27 30 28 41 2 1 26 27 37 29 43 2 1 27 25 26 40 76 1 1 28 25 33 36 44 1 1 29 26 32 31 77 2 1 34 33 35 46 82 1 1 35 34 38 47 52 1 1 39 1 42 31 89 2 1 48 46 51 53 54 1 1 55 1 3 56 120 1 1 56 6 55 57 121 1 1 57 7 59 56 123 2 1 58 3 59 61 124 1 1 59 8 57 58 125 1 1 60 6 62 9 126 2 1 62 12 60 63 129 1 1 63 13 65 62 130 2 1 64 9 65 66 132 1 1 65 14 63 64 133 1 1 68 23 67 70 140 3 1 72 22 73 74 145 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 14.0348 12.3397 12.3027 13.0424 11.5559 14.0348 12.3027 10.5707 13.1687 9.7046 10.5707 15.7668 15.7668 14.0348 12.3027 11.4367 4.001 0.5369 1.403 1.403 0.5369 3.135 5.7331 6.5991 14.9358 14.0597 14.0717 14.932 14.9598 15.8478 14.9723 15.8598 14.064 14.044 14.94 15.84 13.1098 15.844 14.0348 13.2038 15.92 13.0972 13.1956 15.9174 13.1999 13.09 14.9441 13.0691 15.9723 15.479 14.0024 15.8001 12.0692 12.5558 13.1687 13.1687 12.3027 11.4367 11.4367 14.0348 10.5707 14.9008 14.9008 13.1687 14.0348 12.3027 4.8671 4.8671 5.7331 4.001 5.7331 2.269 2.269 1.403 1.403 14.8062 15.6991 16.4598 16.0501 16.0756 16.4694 13.3179 16.0468 16.4513 12.9075 12.4977 16.4545 16.0553 14.5723 16.03 16.5301 15.8099 12.4876 12.8814 13.5077 12.6599 12.8835 15.8121 16.5284 16.0228 12.6618 12.4772 12.8923 15.5546 15.1554 15.9771 16.5923 15.9675 14.9444 15.7931 16.0135 14.3979 13.5996 16.1163 16.3335 15.4839 12.0597 11.4493 12.0788 13.1687 13.7057 12.7242 12.8397 11.4367 10.8998 14.5717 11.7658 10.5707 15.4377 14.9008 9.1677 12.6318 13.4978 15.7668 16.3038 14.5717 12.8397 4.655 4.2565 5.404 5.9451 6.3437 5.521 5.1225 2.8059 3.135 6.27 5.7331 2.481 2.8796 6.5991 7.136 0 0.866 6.31 10.5002 6.31 16.8819 15.9928 4.31 3.31 4.31 2.81 5.81 7.31 3.31 1.31 0.31 0.31 1.81 7.052 8.052 9.552 5.552 7.052 8.552 8.052 11.552 11.0102 9.4653 10.5069 12.0102 8.941 10.5069 7.8561 9.4653 12.5069 13.5483 14.0795 12.5206 8.941 13.5622 7.31 11.0035 11.1877 7.8561 9.9687 11.8404 12.0035 14.0653 15.1645 15.1501 7.8638 6.994 15.7034 14.5895 15.1346 16.0083 5.81 4.81 4.31 5.81 4.81 3.31 6.31 2.81 1.81 1.81 1.31 1.31 9.552 8.552 10.052 8.052 11.052 8.052 7.052 8.552 6.552 10.0791 8.5217 10.4079 11.093 8.8841 9.5785 13.1064 11.9361 12.6243 9.5271 8.842 13.4537 14.1451 7.001 10.5775 11.2977 11.7978 7.9693 7.2749 10.5044 10.2807 9.4329 11.2294 11.7351 12.4514 12.3115 14.1596 13.4776 15.0561 15.7474 7.2438 7.8686 8.4838 6.6798 6.4594 7.3081 16.1809 16.1747 14.0562 14.9057 15.1228 15.7546 15.1251 14.5147 6.43 5.12 17.414 4 6.43 5.12 3.62 3 3.69 2.5 1.19 6.12 2.12 1 3.93 1.62 0 0 10.1346 9.4443 8.862 9.4694 10.1597 11.6346 10.9443 7.742 9.172 8.362 7.432 6.4694 7.1597 12.172 11.242 8.362 5.242 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 3 3 25 26 27 28 29 34 35 39 48 55 56 57 58 59 60 62 63 64 65 68 72 41 43 76 44 77 82 52 1 53 1 6 7 61 8 6 12 13 66 14 23 73 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3E000000000000000000000000000000000000003468C1820000000000C00000001E00100800000F3CF18007020802C006008802A1D21802000000200000000881C8004813501E00812436400007B6009F0103DBEDFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;2-(2,5-diaminopentanoylamino)butanedioic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid;2-[(2,5-diamino-1-oxopentyl)amino]butanedioic 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<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-2-[[(3<I>S</I>,4<I>a</I><I>R</I>,6<I>a</I><I>R</I>,6<I>b</I><I>S</I>,8<I>a</I><I>S</I>,11<I>S</I>,12<I>a</I><I>R</I>,14<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-11-carboxy-4,4,6<I>a</I>,6<I>b</I>,8<I>a</I>,11,14<I>b</I>-heptamethyl-14-oxo-2,3,4<I>a</I>,5,6,7,8,9,10,12,12<I>a</I>,14<I>a</I>-dodecahydro-1<I>H</I>-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-(2,5-diaminopentanoylamino)butanedioic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-(2,5-diaminopentanoylamino)butanedioic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanylidene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid;2-[2,5-bis(azanyl)pentanoylamino]butanedioic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid;2-(2,5-diaminopentanoylamino)succinic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C9H17N3O5/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50;10-3-1-2-5(11)8(15)12-6(9(16)17)4-7(13)14/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);5-6H,1-4,10-11H2,(H,12,15)(H,13,14)(H,16,17)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DKICEUGAPVJMEB-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1069.52060654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C51H79N3O21 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1070.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C(CC(C(=O)NC(CC(=O)O)C(=O)O)N)CN SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[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)C)(C)C(=O)O.C(CC(C(=O)NC(CC(=O)O)C(=O)O)N)CN Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 423 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1069.52060654 75 21 19 2 0 0 0 0 2 -1