71492422 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 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 19 19 19 20 20 20 21 21 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 36 37 37 37 38 38 39 39 39 40 40 40 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 51 51 52 52 53 53 54 54 54 55 56 56 58 58 59 59 60 60 60 61 63 63 63 63 64 64 64 65 65 65 66 66 67 67 35 51 36 51 54 50 115 50 52 56 53 120 55 121 56 60 57 124 57 58 127 59 128 61 129 62 130 62 68 144 68 66 140 141 67 142 143 23 24 26 37 23 25 33 39 36 69 29 32 40 27 28 70 28 71 72 35 45 46 73 74 30 41 31 42 75 34 43 48 34 76 77 38 78 79 80 81 38 82 41 83 84 85 86 87 88 89 90 91 92 93 94 44 95 96 47 97 98 47 49 50 99 100 101 102 103 104 105 106 107 108 109 110 111 112 52 113 53 114 55 116 55 57 117 118 58 119 59 122 61 123 61 62 125 126 64 65 131 132 66 133 134 67 135 136 68 137 138 139 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 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 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 1 1 1 1 1 21 23 26 24 37 2 1 22 23 33 25 39 2 1 23 21 22 36 69 1 1 24 21 29 32 40 1 1 25 22 28 27 70 2 1 30 29 31 42 75 1 1 31 30 34 43 48 1 1 35 1 38 27 82 2 1 44 42 47 49 50 1 1 51 1 3 52 113 1 1 52 6 51 53 114 1 1 53 7 55 52 116 2 1 54 3 55 57 117 1 1 55 8 53 54 118 1 1 56 6 58 9 119 2 1 58 12 56 59 122 1 1 59 13 61 58 123 2 1 60 9 61 62 125 1 1 61 14 59 60 126 1 1 66 19 64 68 137 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 11.5134 9.8183 9.7813 10.521 9.0346 11.5134 9.7813 8.0493 10.6473 7.1832 8.0493 13.2454 13.2454 11.5134 9.7813 8.9153 4.0747 3.2087 1.4766 0.6106 12.4144 11.5383 11.5503 12.4106 12.4384 13.3264 12.4509 13.3384 11.5426 11.5226 12.4186 13.3186 10.5884 13.3226 11.5134 10.6824 13.3986 10.5758 10.6742 13.396 10.6785 10.5686 12.4227 10.5477 13.4509 12.9576 11.481 13.2787 9.5478 10.0344 10.6473 10.6473 9.7813 8.9153 8.9153 11.5134 8.0493 12.3794 12.3794 10.6473 11.5134 9.7813 1.4766 2.3426 1.4766 2.3426 0.6106 3.2087 12.2848 13.1777 13.9384 13.5287 13.5542 13.948 10.7965 13.5254 13.9299 10.3861 9.9763 13.9331 13.5339 12.0509 13.5086 14.0087 13.2885 9.9662 10.36 10.9863 10.1385 10.3621 13.2907 14.007 13.5014 10.1404 9.9558 10.3709 13.0332 12.634 13.4557 14.0709 13.4461 12.423 13.2717 13.4921 11.8765 11.0782 13.5949 13.8121 12.9626 9.5383 8.9279 9.5574 10.6473 11.1843 10.2028 10.3183 8.9153 8.3784 12.0503 9.2444 8.0493 12.9163 12.3794 6.6463 10.1104 10.9764 13.2454 13.7824 12.0503 10.3183 1.2646 0.866 2.5547 2.9532 1.6887 2.0872 1.8057 0.3985 0 0.9397 1.4766 0.0736 1.1475 4.6116 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 10.112 11.612 10.612 6.112 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 8.612 9.112 7.612 10.112 7.112 10.612 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 9.1946 8.5043 8.5294 9.2197 7.0294 7.7197 9.802 7.6946 7.0043 10.302 11.232 5.802 5.802 10.422 5 5 6 6 6 5 5 5 6 6 6 5 5 6 5 6 5 5 6 3 21 22 23 24 25 30 31 35 44 51 52 53 54 55 56 58 59 60 61 66 37 39 69 40 70 75 48 1 49 1 6 7 57 8 6 12 13 62 14 19 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1840 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F3E000000000000000000000000000000000000003468C1820000000000C00000001E00100800000F3CF180070208004006008802A0D20802000000200000000881C0004813101600810422400005B0000F0103DAECFCCF8000000000000000C000060000300000000000000000 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;2,6-diaminohexanoic 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;2,6-diaminohexanoic 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;2,6-diaminohexanoic 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;2,6-diaminohexanoic 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;2,6-bis(azanyl)hexanoic 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;2,6-diaminohexanoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C42H62O16.C6H14N2O2/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;7-4-2-1-3-5(8)6(9)10/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54);5H,1-4,7-8H2,(H,9,10)/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 VXZZZKCZIPCTHH-OOFFSTKBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 968.50931358 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C48H76N2O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 969.1 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(CCN)CC(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(CCN)CC(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 356 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 968.50931358 68 20 19 1 0 0 0 0 2 -1