442972 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 26 26 27 27 27 28 28 28 29 29 30 30 30 8 18 25 71 16 29 64 5 7 10 31 6 15 32 9 11 33 17 19 21 12 13 14 10 14 34 35 13 36 37 16 26 38 39 40 27 20 41 42 18 43 20 22 24 44 23 45 46 47 48 49 50 25 51 52 25 53 54 28 55 56 57 58 59 60 61 62 63 29 30 65 66 67 68 69 70 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 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 4 5 7 10 31 1 1 5 4 15 6 32 2 1 6 5 9 11 33 1 1 7 4 19 17 21 2 1 8 1 12 13 14 1 1 12 8 16 26 38 1 1 16 3 12 18 43 1 1 18 1 16 24 44 1 1 25 2 23 22 57 2 1 28 24 29 30 65 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 8.6492 2.5355 11.2252 6.1817 7.0422 7.7827 5.2767 8.9582 7.3759 6.3876 8.7772 9.9582 9.365 7.9637 7.0573 10.2673 5.2678 9.4582 4.3558 6.1641 5.2852 4.3374 3.4131 9.5511 3.4038 10.546 7.557 10.4994 11.3421 10.6001 5.4979 7.8208 8.0443 6.3863 5.7709 8.6063 9.3344 10.5706 9.7957 9.879 7.2748 7.6665 10.8945 8.7189 4.7644 3.9663 6.1659 5.9052 5.2906 4.6653 3.9397 4.738 3.209 2.8013 9.395 8.9332 2.869 10.0444 10.9104 11.0476 8.1234 7.3048 6.9906 11.7226 11.0653 11.9372 11.6153 11.217 10.6625 9.9833 2 0.8838 -3.8908 1.2927 -1.8508 -2.3486 -1.6853 -2.3538 -0.0673 -0.7718 -0.8783 -1.7898 -0.0673 -0.9808 0.0372 -3.3839 0.8838 -3.3893 1.4716 -1.7923 -3.9078 -1.3539 -3.9349 -2.3163 2.509 -3.3948 -0.8763 0.9508 2.94 2.3278 3.9349 -1.3459 -2.6896 -2.4941 -0.2583 -0.8143 -2.3858 -2.0616 0.0297 -1.4268 -0.6341 -3.9645 -3.269 0.3102 1.8909 -1.326 -1.3099 -4.5278 -1.3592 -0.7339 -1.3486 -4.4106 -4.4082 -1.7308 -2.4172 3.109 2.4578 -3.0813 -1.2407 -1.3779 -0.5119 1.203 1.5172 0.6986 0.9225 3.1933 2.1538 2.8843 3.8725 4.5518 3.9974 -3.5782 6 5 6 5 5 5 6 5 5 6 4 5 6 7 8 12 16 18 25 28 31 32 33 21 1 26 43 44 2 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 801 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A30000000000000000000000000000001A20000003C4081000000000058800000001E00100800000F7CE18006020002C0060080022042000000000020000000088008000802140200A10007500006D000982003B0C0F00F80000000000000004000000000000001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethyl-3-spiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,3&apos;<I>R</I>,3&apos;<I>a</I><I>S</I>,6&apos;<I>S</I>,6<I>a</I><I>S</I>,6<I>b</I><I>S</I>,7&apos;<I>a</I><I>R</I>,9<I>R</I>,11<I>a</I><I>S</I>,11<I>b</I><I>R</I>)-3&apos;,6&apos;,10,11<I>b</I>-tetramethylspiro[2,3,4,6,6<I>a</I>,6<I>b</I>,7,8,11,11<I>a</I>-decahydro-1<I>H</I>-benzo[a]fluorene-9,2&apos;-3<I>a</I>,4,5,6,7,7<I>a</I>-hexahydro-3<I>H</I>-furo[3,2-b]pyridine]-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QASFUMOKHFSJGL-LAFRSMQTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.313729551 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H41NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2C(C(C3(O2)CCC4C5CC=C6CC(CCC6(C5CC4=C3C)C)O)C)NC1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 411.313729551 30 10 10 0 0 0 0 0 1 -1