99615 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 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 31 31 31 32 32 25 75 27 4 5 11 20 6 13 21 7 12 33 8 14 34 9 19 24 10 18 35 15 17 36 16 22 27 15 37 38 14 39 40 16 41 42 43 44 45 46 47 48 25 28 29 23 30 49 26 50 51 52 53 54 55 56 57 23 58 59 60 61 62 63 64 26 65 66 67 68 72 73 74 69 70 71 31 32 76 77 78 79 80 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 2 1 1 1 1 1 3 4 5 11 20 1 1 4 3 6 13 21 1 1 5 3 7 12 33 1 1 6 4 8 14 34 1 1 7 5 19 9 24 2 1 8 6 18 10 35 2 1 9 7 15 17 36 1 1 10 8 16 22 27 1 1 18 8 23 30 49 1 1 25 1 26 17 65 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 2.5357 11.4608 7.0628 7.9288 6.1968 7.9288 5.2868 8.8228 5.2787 9.7288 7.0789 6.1968 8.8228 7.0628 6.1808 9.7288 4.3433 9.0329 4.3599 7.7056 8.2709 10.4911 10.0619 5.2945 3.4037 3.412 10.5987 3.8467 4.8466 8.3593 8.6626 7.3824 6.9329 7.9223 8.13 5.282 7.2969 7.688 5.9847 5.5862 8.4182 9.2164 7.4613 6.6643 5.7835 6.5818 9.9379 10.3397 9.2513 4.7681 3.97 7.2306 8.1041 8.1805 7.6884 8.483 8.8535 10.8604 11.0252 10.65 9.9285 5.9145 5.2993 4.6745 3.4025 3.2075 2.8004 10.6035 4.3109 5.1587 5.3824 3.3085 3.5387 4.3848 2 9.2534 8.8507 8.0718 6.9648 7.1944 -2.6896 0.3969 -1.1372 -0.6372 -0.6372 0.3628 -1.1441 0.8974 -2.1857 0.3836 -2.1788 0.3628 -1.1719 0.8628 -2.7065 -0.6581 -2.7354 1.9113 -0.58 -1.9033 -1.5769 1.0843 2.0266 -0.1441 -2.1929 -1.108 -0.1097 -3.6034 -3.5995 2.6505 3.6034 2.4367 -0.2122 1.2127 1.39 -3.0357 -2.7592 -2.0632 0.9454 0.2551 -1.6417 -1.6509 1.3377 1.3377 -3.1825 -3.1794 -1.2418 -0.552 2.4916 -0.1134 -0.098 -2.3018 -2.3782 -1.5048 -1.789 -2.1595 -1.3648 0.5863 1.3992 2.2229 2.6321 -0.1489 0.4759 -0.1393 -2.8129 -0.5227 -1.2093 -0.7297 -3.9116 -4.1352 -3.2874 -3.2954 -4.1415 -3.9113 -2.3775 3.4153 4.1941 3.7914 2.895 1.8459 5 6 6 5 5 6 6 5 6 5 3 4 5 6 7 8 9 10 18 25 20 21 33 34 24 35 36 27 30 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 814 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07830000000000000000000000000000001800000003060C1800000000060C00000001A00000800000F14A0800202000000020088020852800000000020000000000100000800101200010000400004800000000188C8F08F8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxaldehyde IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbaldehyde InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C30H48O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h18,20-25,32H,1,8-17H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FELCJAPFJOPHSD-ROUWMTJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 8.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 440.365431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C30H48O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 440.70092 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 440.365431 32 10 10 0 0 0 0 0 1 1