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17.0981 11.0981 16.5981 12.0981 17.0981 15.5981 12.5981 15.0981 13.5981 14.0981 14.0981 3.3335 4.1306 2.654 2.2554 2.866 3.9781 4.5981 5.2181 4.7881 3.176 2.3291 2.556 4.352 3.732 3.112 2 6.4081 6.635 5.7881 5.5611 7.9081 7.7881 9.4081 20.073 20.073 19.7181 18.2057 17.5155 19.6541 20.501 20.2741 18.4781 19.0981 19.7181 16.5981 15.9781 16.5981 19.2881 9.635 8.7881 8.5611 10.9081 10.7881 12.4081 16.5611 17.4081 17.635 15.2881 12.2881 15.4081 13.7881 13.5611 14.4081 14.635 -5.7706 -6.7706 6.8537 -5.2706 -6.2706 -4.7706 -6.7706 -5.2706 -6.2706 -7.2706 -4.4046 -4.2706 -3.7706 -4.4046 -3.5386 -2.6726 -3.5386 -2.6726 -2.6726 4.2556 5.1217 5.9877 4.2556 5.9877 5.1217 -1.8065 3.7556 3.2556 5.1217 -0.9405 3.3896 -1.8065 2.5236 -0.9405 1.6576 -0.9405 0.7915 1.6576 -0.0745 0.7915 -0.0745 0.7915 -0.9405 -7.2456 -7.2456 -4.688 -5.3783 -6.8906 -7.2706 -7.8906 -7.2706 -3.8677 -3.7337 -3.9606 -4.8076 -3.7706 -3.1506 -3.7706 -7.3906 -4.9416 -2.3626 -2.1356 -2.9826 -4.0755 -2.1356 -3.2095 4.7231 5.5202 5.9877 6.5983 6.1997 3.2187 3.4456 4.2926 3.2556 2.6356 3.2556 5.7417 5.1217 4.5017 7.3906 -0.6305 -0.4036 -1.2505 -2.3435 -0.4036 -1.4774 0.4815 0.2546 1.1015 2.1945 0.4624 0.2546 1.3285 -1.2505 -1.4774 -0.6305 5 5 5 5 4 5 9 22 11 10 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1400 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000001200000000000000304000000480000000000000001A00000800000E54A08002020000000600C0122042000800000020000008080000000808140200210002500005C00008A003C0E0F40F80000000000000004200061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-1-cyclohexenyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,3<I>S</I>,6<I>S</I>)-6-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>)-18-[(4<I>R</I>)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-18-[(4R)-2,6,6-trimethyl-4-oxidanyl-cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H54O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(42)28-39(40,10)43-40/h11-20,23-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGHZCSINIMWCSB-GHIQLMQGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.40729558 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H54O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CC(C1)O)(C)C)C#CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC23C(CC(CC2(O3)C)O)(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(C[C@@H](C1)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 53 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 582.40729558 43 4 4 0 8 8 0 0 1 -1