70951671 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 26 26 26 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 38 40 40 41 41 41 42 42 43 43 43 44 24 40 25 39 93 40 43 39 42 97 44 98 45 99 45 12 13 15 26 12 14 22 28 25 46 18 21 29 16 17 47 17 48 49 24 34 35 50 51 19 30 20 31 52 23 32 37 23 53 54 27 55 56 57 58 27 59 30 60 61 62 63 64 65 66 67 68 69 70 71 33 72 73 36 74 75 36 38 39 76 77 78 79 80 81 82 83 84 85 86 87 88 89 41 90 42 91 92 44 94 44 45 95 96 1 1 2 1 1 1 1 2 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 10 12 15 13 26 2 1 11 12 22 14 28 2 1 12 10 11 25 46 1 1 13 10 18 21 29 1 1 14 11 17 16 47 2 1 19 18 20 31 52 1 1 20 19 23 32 37 1 1 24 1 27 16 59 2 1 33 31 36 38 39 1 1 40 1 4 41 90 3 1 42 6 41 44 94 1 1 43 4 44 45 95 1 1 44 7 42 43 96 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 6.3301 9.1114 14.9895 4.5981 13.4763 4.5981 2.866 2.866 2 10.8512 9.0752 9.9832 11.7153 9.0712 10.8712 8.1379 9.9753 11.7114 12.6033 13.5113 12.6113 8.1462 13.5153 7.1962 9.9794 11.4969 7.2003 9.079 12.0609 10.8435 12.574 14.453 13.503 7.6446 8.6445 14.4489 14.3831 12.9897 13.9896 5.4641 5.4641 4.5981 3.732 3.732 2.866 10.7177 9.0777 11.4799 11.0915 10.378 9.5798 11.8575 13.0067 12.2085 7.7544 8.5526 14.1258 13.7266 7.1974 11.9703 11.8973 11.0235 6.5891 6.9935 8.459 9.0814 9.699 12.6427 12.2752 11.4791 10.8411 11.9662 12.3493 15.0635 14.6643 8.1839 7.3387 7.1052 9.1791 8.9587 8.11 14.6557 15.0601 14.6868 14.9236 14.0793 12.4576 12.6715 13.5218 5.4641 5.6762 6.0747 15.2912 5.135 3.732 3.732 5.135 2.866 2.3291 2.8391 -0.724 -3.3063 2.8391 -4.1491 -0.1609 0.8391 3.8391 2.3391 1.2693 1.283 0.7726 0.766 2.3246 2.3107 2.8779 2.842 -0.234 -0.7721 -0.2618 1.2972 0.7225 0.7798 2.3391 -0.2273 2.0329 1.2541 0.283 1.7043 -0.7307 -1.8567 -0.8006 -2.4172 3.7478 3.7401 -1.8856 0.2282 -3.2754 -3.2909 2.3391 1.3391 0.8391 2.3391 1.3391 2.8391 0.3448 3.1746 2.1929 2.8903 3.3133 3.3194 -1.18 1.7747 1.7685 0.242 0.2543 0.6714 1.3627 2.9591 1.6325 2.5063 2.4332 1.3578 0.6696 0.2806 -0.337 0.2854 1.49 2.2861 1.9186 -1.3507 -1.7342 -2.4346 -0.9091 -0.2178 4.0536 4.2871 3.442 3.426 4.2746 4.0542 -2.4701 -1.7819 -0.3123 0.5319 0.7687 -2.9572 -3.8075 -3.5937 2.9591 0.7565 1.4467 -3.8479 0.5291 2.9591 0.7191 -0.4709 0.2191 4.1491 6 6 5 5 5 6 6 6 5 3 6 5 3 10 11 12 13 14 19 20 24 33 40 42 43 44 26 28 46 29 47 52 37 1 38 1 6 45 7 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003460C1820000000000C00000001A00000800000F14B080030208000006008802A0D2080200000020000000080140004811101600010422400005A0000F0103CAE8FC8F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S)-6-[[(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]-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S)-6-[[(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]-3,4-dihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,4<I>S</I>)-6-[[(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]-3,4-dihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S)-6-[[(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]-3,4-dihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S)-6-[[(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]-3,4-bis(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4S)-6-[[(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]-3,4-dihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H54O9/c1-31(2)23-8-11-36(7)28(34(23,5)10-9-24(31)44-25-17-21(37)26(39)27(45-25)29(40)41)22(38)16-19-20-18-33(4,30(42)43)13-12-32(20,3)14-15-35(19,36)6/h16,20-21,23-28,37,39H,8-15,17-18H2,1-7H3,(H,40,41)(H,42,43)/t20-,21-,23-,24-,25?,26?,27-,28+,32+,33-,34-,35+,36+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZDUIPIAYTYKORU-KVWGXIOVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.37678330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H54O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC4CC(C(C(O4)C(=O)O)O)O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C 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)OC6C[C@@H](C([C@H](O6)C(=O)O)O)O)C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 630.37678330 45 13 11 2 0 0 0 0 1 -1