71494854 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 20 21 21 21 22 22 22 22 23 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 36 36 37 38 38 38 39 39 40 40 40 41 41 41 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 49 49 49 50 50 50 52 52 53 53 54 54 55 55 55 56 57 57 59 59 60 60 61 61 61 62 64 64 64 64 65 65 66 66 66 36 52 37 52 55 51 115 51 53 57 54 120 56 121 57 61 58 124 58 59 127 60 128 62 129 63 130 63 67 138 68 139 67 68 65 136 137 24 25 27 38 24 26 34 40 37 69 30 33 41 28 29 70 29 71 72 36 46 47 73 74 31 42 32 43 75 35 44 49 35 76 77 39 78 79 80 81 39 82 42 83 84 85 86 87 88 89 90 91 92 93 94 45 95 96 48 97 98 48 50 51 99 100 101 102 103 104 105 106 107 108 109 110 111 112 53 113 54 114 56 116 56 58 117 118 59 119 60 122 62 123 62 63 125 126 65 66 131 132 67 133 68 134 135 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 22 24 27 25 38 2 1 23 24 34 26 40 2 1 24 22 23 37 69 1 1 25 22 30 33 41 1 1 26 23 29 28 70 2 1 31 30 32 43 75 1 1 32 31 35 44 49 1 1 36 1 39 28 82 2 1 45 43 48 50 51 1 1 52 1 3 53 113 1 1 53 6 52 54 114 1 1 54 7 56 53 116 2 1 55 3 56 58 117 1 1 56 8 54 55 118 1 1 57 6 59 9 119 2 1 59 12 57 60 122 1 1 60 13 62 59 123 2 1 61 9 62 63 125 1 1 62 14 60 61 126 1 1 65 21 64 67 133 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 10.9028 9.2077 9.1707 9.9104 8.424 10.9028 9.1707 7.4387 10.0368 6.5727 7.4387 12.6348 12.6348 10.9028 9.1707 8.3047 3.4641 0 2.5981 1.732 0.866 11.8039 10.9277 10.9398 11.8 11.8278 12.7158 11.8403 12.7278 10.9321 10.912 11.808 12.708 9.9778 12.7121 10.9028 10.0718 12.788 9.9653 10.0636 12.7855 10.068 9.958 11.8122 9.9371 12.8403 12.347 10.8704 12.6682 8.9373 9.4238 10.0368 10.0368 9.1707 8.3047 8.3047 10.9028 7.4387 11.7688 11.7688 10.0368 10.9028 9.1707 1.732 1.732 0.866 2.5981 0.866 11.6742 12.5672 13.3278 12.9181 12.9436 13.3374 10.1859 12.9148 13.3193 9.7755 9.3658 13.3225 12.9234 11.4403 12.898 13.3981 12.678 9.3557 9.7495 10.3757 9.5279 9.7516 12.6802 13.3965 12.8908 9.5298 9.3453 9.7603 12.4226 12.0235 12.8451 13.4603 12.8355 11.8125 12.6611 12.8815 11.2659 10.4677 12.9843 13.2015 12.352 8.9277 8.3173 8.9468 10.0368 10.5737 9.5922 9.7077 8.3047 7.7678 11.4397 8.6338 7.4387 12.3058 11.7688 6.0357 9.4998 10.3659 12.6348 13.1718 11.4397 9.7077 1.9441 2.3426 1.1951 0.654 0.2554 0.3291 0.866 4.001 0 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 9.767 6.767 11.267 6.767 10.267 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 8.767 9.767 8.267 10.267 7.267 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 8.1844 8.8747 9.457 8.8496 8.1593 9.957 10.887 10.077 6.147 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 6 22 23 24 25 26 31 32 36 45 52 53 54 55 56 57 59 60 61 62 65 38 40 69 41 70 75 49 1 50 1 6 7 58 8 6 12 13 63 14 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3E000000000000000000000000000000000000003468C1820000000000C00000001E00100800000F3CF180070208004006008802A0D20802000000200000000881C0004813101600810422400005B0000F0103EEEEFCCF8000000000000000C000060000300000000000000000 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;(2S)-2-aminopentanedioic 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;(2S)-2-aminopentanedioic 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<I>S</I>)-2-aminopentanedioic 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;(2S)-2-aminopentanedioic 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;(2S)-2-azanylpentanedioic 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;(2S)-2-aminoglutaric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C5H9NO4/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;6-3(5(9)10)1-2-4(7)8/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);3H,1-2,6H2,(H,7,8)(H,9,10)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+;3-/m00/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 QYWGNSVYKRRFPF-RIXPHNNRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 969.45694365 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C47H71NO20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 970.1 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(=O)O)C(C(=O)O)N 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(=O)O)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 368 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 969.45694365 68 20 20 0 0 0 0 0 2 -1