23723041 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 33 33 33 34 34 34 11 74 21 75 32 82 32 6 8 10 19 7 15 35 9 16 22 12 17 25 11 13 36 11 37 38 39 14 23 21 29 30 18 26 40 23 41 42 24 43 44 20 45 46 20 27 32 47 48 49 50 51 24 52 53 54 55 56 57 58 59 60 61 28 62 63 31 64 65 31 33 34 66 67 68 69 70 71 72 73 76 77 78 79 80 81 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 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 5 6 10 8 19 2 1 6 5 7 15 35 3 1 7 6 16 9 22 2 1 8 5 12 17 25 1 1 9 7 11 13 36 3 1 11 1 9 10 39 1 1 14 12 18 26 40 1 1 18 14 20 27 32 1 1 21 2 24 13 52 2 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 6.1847 2.5357 11.4608 10.6064 7.0628 6.1968 5.2868 7.9288 5.2787 7.0789 6.1808 7.9288 4.3433 8.8228 6.1968 4.3599 8.8228 9.7288 7.7056 9.7288 3.4037 5.2945 7.0628 3.412 8.2709 8.7977 10.6726 9.7288 3.8467 4.8466 10.6726 10.5987 10.2188 9.2188 6.7337 5.2811 7.2969 7.688 6.7195 9.5522 5.9847 5.5862 4.7681 3.97 8.4182 9.2164 7.2306 8.1041 8.1805 9.9379 10.3397 3.4025 5.9145 5.2993 4.6745 7.0628 3.2075 2.8004 7.6884 8.483 8.8535 8.5752 8.1894 10.8817 11.2835 3.3085 3.5387 4.3848 4.3109 5.1587 5.3824 11.2835 10.8817 6.7228 2 10.7593 10.5226 9.6783 9.7522 8.9027 8.6855 12.0001 -3.4047 -2.3878 0.6987 -0.8079 -0.8354 -0.3354 -0.8423 -0.3354 -1.8839 -1.8769 -2.4047 0.6646 -2.4336 1.1992 0.6646 -0.2782 -0.8701 0.6854 -1.6015 -0.3562 -1.8911 0.1577 1.1646 -0.8061 -1.2751 2.2839 1.2206 2.8409 -3.3015 -3.2977 2.3056 0.1921 3.7126 3.701 -0.0254 -2.5039 -2.4573 -1.7614 -2.7116 1.6355 1.2472 0.5569 0.1885 0.2038 -1.3399 -1.3491 -2 -2.0764 -1.2029 -0.9399 -0.2501 -2.5111 0.1529 0.7777 0.1625 1.7846 -0.2209 -0.9075 -1.4872 -1.8577 -1.063 2.8626 2.1638 0.6369 1.3267 -2.9936 -3.8397 -3.6095 -3.6098 -3.8334 -2.9856 2.1995 2.8893 -3.7126 -2.0757 3.4088 4.2531 4.0164 4.0172 4.2344 3.3849 0.3929 5 3 5 6 3 5 5 5 5 5 6 7 8 9 11 14 18 21 19 15 22 25 13 1 40 32 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 919 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07838000000000000000000000000000000000000003060C1820000000000C00000001A00000800000F14A08002020800000200880220D20800000000200000000801000008001012000100004000048000080003C8C8F08F8000000000000000C000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>a</I><I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>R</I>,8<I>R</I>,10<I>S</I>,12<I>a</I><I>R</I>,14<I>b</I><I>S</I>)-8,10-dihydroxy-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-4<I>a</I>-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aS,6bR,8R,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-8,10-bis(oxidanyl)-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4aS,6aS,6bR,8R,10S,12aR,14bS)-8,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-21-27(5)11-10-22(32)26(3,4)23(27)20(31)17-29(21,28)7/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20+,21?,22-,23?,27+,28+,29+,30-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KLHSKTMVSOWVLD-FADATJPDSA-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 2021.05.07 472.35526001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H48O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C(=O)O)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@]12CC[C@@H](C(C1[C@@H](C[C@@]3(C2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)O)(C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 472.35526001 34 9 7 2 0 0 0 0 1 -1