68965761 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5 6 6 7 7 8 8 9 9 10 10 11 12 12 12 12 13 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 39 39 39 40 40 40 42 43 43 44 44 45 45 46 46 28 42 26 41 92 41 42 43 95 44 97 45 99 46 100 47 101 47 14 15 17 27 14 16 24 30 26 48 20 23 31 18 19 49 19 50 51 28 36 37 52 53 21 32 22 33 54 25 34 39 25 55 56 29 57 58 59 60 32 61 62 63 29 64 65 66 67 68 69 70 71 72 73 35 74 75 38 76 77 38 40 41 78 79 80 81 82 83 84 85 86 87 88 89 90 91 43 44 93 45 94 46 96 47 98 1 1 2 1 1 2 2 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 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 12 14 17 15 27 2 1 13 14 24 16 30 2 1 14 12 13 26 48 1 1 15 12 20 23 31 1 1 16 13 18 19 49 3 1 21 20 33 22 54 2 1 22 21 25 34 39 1 1 28 1 29 18 64 2 1 35 33 38 40 41 1 1 43 6 42 44 93 1 1 44 7 45 43 94 2 1 45 8 44 46 96 1 1 46 9 45 47 98 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 8.5983 11.3933 17.2813 15.7714 7.7381 6.8624 6.0061 5.1304 4.274 2.5381 3.3984 13.1254 11.3494 12.2594 13.9914 11.3413 13.1414 10.4059 12.2434 13.9914 14.8854 15.7914 14.8854 10.4225 15.7914 12.2594 13.7682 9.4663 9.4746 11.3571 14.3335 13.1254 14.8603 16.7352 15.7914 9.9092 10.9092 16.7352 16.6613 15.2814 16.2814 7.7342 6.8663 6.0022 5.1343 4.2702 3.4022 12.9955 11.3437 13.3595 13.7506 11.8461 12.6444 15.6148 14.4808 15.279 10.8307 10.0326 16.0005 16.4023 13.2932 14.1667 14.2431 8.9311 9.2701 8.863 11.9771 11.3619 10.7371 13.7509 14.5456 14.9161 13.1254 14.6378 14.252 16.9443 17.3461 9.3711 9.6013 10.4474 10.3735 11.2213 11.445 17.3461 16.9443 16.3554 17.2006 16.9671 15.8148 14.9653 14.7481 17.5851 7.402 5.4665 6.3243 5.67 5.4703 3.7344 4.5923 3.7383 2 -2.8296 0.7227 3.2823 4.1309 -1.3263 -3.823 -1.3196 -3.8163 -1.313 -2.3063 -3.8096 -1.2773 -1.2842 -0.7773 -0.7773 -2.3258 -2.3188 -2.8755 -2.8466 0.2227 0.7573 0.2435 -1.312 -0.7201 -0.7981 0.2227 -2.0434 -2.333 -1.248 -0.2842 -1.717 0.7227 1.842 0.7787 2.399 -3.7434 -3.7396 1.8637 -0.2498 3.2592 3.2707 -2.3263 -2.823 -2.3196 -2.8163 -2.313 -2.8096 -0.3523 -2.9458 -2.8992 -2.2033 -3.3226 -3.3195 1.1936 -1.7818 -1.791 -0.2534 -0.238 -1.3818 -0.692 -2.4419 -2.5183 -1.6448 -2.0199 -0.6627 -1.3494 -0.289 0.3358 -0.2794 -1.9291 -2.2996 -1.5049 1.3427 2.4207 1.7218 0.195 0.8848 -3.4355 -4.2816 -4.0514 -4.0517 -4.2753 -3.4275 1.7576 2.4474 -0.7891 -0.5557 0.2895 3.5753 3.7925 2.943 3.8228 -3.135 -2.0076 -4.1309 -3.1284 -1.0076 -2.0009 -4.1242 -1.0009 -2.6142 5 5 6 6 3 6 5 5 6 6 6 6 5 12 13 14 15 16 21 22 28 35 43 44 45 46 27 30 48 31 19 54 39 1 40 6 7 8 9 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C000000000000000000000000000000000000003060C1820000000000C00000001A00000800000F14A080020208000006008802A0D2080200000020000000080140004801101600010002400005A0000B0103CAECFCCF8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxy-pentanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxy-1-oxopentoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,4<I>a</I><I>S</I>,6<I>a</I><I>R</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,10<I>S</I>,12<I>a</I><I>S</I>,14<I>b</I><I>S</I>)-10-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>S</I>)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-2,4<I>a</I>,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-13-oxo-3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,14<I>b</I>-dodecahydro-1<I>H</I>-picene-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxypentanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-10-[(2R,3S,4S,5S)-2,3,4,5,6-pentakis(oxidanyl)-6-oxidanylidene-hexanoyl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2R,3S,4S,5S)-5-carboxy-2,3,4,5-tetrahydroxy-pentanoyl]oxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H54O11/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)47-29(44)26(41)24(39)23(38)25(40)28(42)43)20(37)16-18-19-17-33(4,30(45)46)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,38-41H,8-15,17H2,1-7H3,(H,42,43)(H,45,46)/t19-,21?,22+,23+,24+,25+,26-,27-,32-,33+,34+,35-,36-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WCQRMROPDMTVQA-QARBWENQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.36661253 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H54O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2CCC3(C(C2(CCC1OC(=O)C(C(C(C(C(=O)O)O)O)O)O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(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(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O)O)O)O)C)(C)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 199 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.36661253 47 13 12 1 0 0 0 0 1 -1