3001662 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 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 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 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 21 22 24 26 26 27 27 27 28 28 28 29 29 29 30 30 30 8 42 22 26 23 26 19 27 21 28 24 29 25 30 9 10 14 11 15 31 13 32 33 12 34 35 16 18 17 20 36 37 38 39 40 41 17 19 21 22 43 23 24 44 25 23 25 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 10 9 14 2 1 9 8 15 11 31 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 6.7303 8.65 7.1011 5.4506 4.8576 2.3791 3.163 6.3476 7.2714 5.4237 7.6541 7.2714 5.041 5.9649 7.9786 6.3476 5.4237 8.1075 6.1957 4.0105 4.8024 7.9795 7.0172 3.37 3.7687 8.1082 5.6558 4.0205 2 2.171 7.8795 5.3428 4.809 8.146 8.146 6.5377 5.7276 5.3921 8.417 8.417 7.5402 6.3528 8.6775 3.7799 7.9014 8.6677 5.049 5.783 6.2626 3.6813 3.5015 4.3597 2.5737 1.765 1.4263 2.2496 1.556 2.0925 2.9945 -2.604 -3.2455 -2.24 -1.9944 0.2288 -1.6636 2.0706 1.6879 1.6879 0.7641 -0.1598 0.7641 2.9945 2.395 -0.5425 -0.1598 -0.7811 -1.573 0.9159 -0.9959 -1.8148 -2.2135 0.0945 -0.8679 -3.4864 -3.2188 -2.5414 1.1542 -1.5369 1.567 2.3026 1.7689 0.3866 1.1415 3.2318 3.5673 2.7572 1.9566 2.8334 2.8334 3.4864 -0.5372 1.4914 -4.0709 -3.7534 -3.346 -3.8256 -3.0916 -2.0224 -2.8806 -3.0604 1.3892 1.7279 0.9191 -0.9219 -1.4583 -2.1519 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 16 17 18 19 20 21 22 24 1 15 16 18 17 20 19 21 22 23 24 25 23 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 588 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000120000000306000000000180048014000001A00000800000D44809803320E800006008002204200000208002020000088000688881D272284311AA0702225C0150EA807C0E0FC0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>S</I>,10<I>S</I>)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0<SUP>2,7</SUP>.0<SUP>14,18</SUP>]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9S,10S)-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-9-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H28O7/c1-12-7-13-8-16-20(30-11-29-16)22(28-6)17(13)18-14(10-23(12,2)24)9-15(25-3)19(26-4)21(18)27-5/h8-9,12,24H,7,10-11H2,1-6H3/t12-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZWRRJEICIPUPHZ-MYODQAERSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.18350323 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H28O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4CC1(C)O)OC)OC)OC)OC)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@]1(C)O)OC)OC)OC)OC)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 75.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 416.18350323 30 2 2 0 0 0 0 0 1 -1