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10.2565 9.7784 12.7137 11.8959 8.8879 5.0997 4.4525 5.0441 5.9812 6.8171 7.0818 13.6047 12.645 6.5439 6.8824 7.6913 14.3744 10.8731 10.4954 11.5607 11.8871 11.0733 8.2409 7.9887 8.8285 14.9535 1.7227 1.4455 2.2773 9.6164 10.2175 10.8558 9.9794 10.6849 11.2055 15.5337 15.7352 14.8819 14.3715 15.6008 15.4523 12.6304 15.2496 14.2794 16.1985 16.8092 16.18 15.9996 16.7128 16.2027 14.9796 14.229 15.1029 15.0308 12.858 13.2206 14.0189 6.1561 2.2431 5.2741 -1.2565 6.9785 -1.8033 -4.2338 -5.846 4.9896 1.6661 -5.6367 2.9913 -4.4927 0.0051 5.1969 2.9329 -2.7576 -4.5731 -4.9274 1.005 1.2955 3.7989 5.6838 0.4822 -0.3137 6.6587 5.8749 6.7765 1.9915 4.5617 4.3745 -0.976 -1.9069 6.007 3.3532 3.9542 5.3705 -2.3542 -4.1125 -3.5007 6.1262 -4.9552 5.9183 -3.3574 -4.9873 7.119 5.539 -5.9868 -4.8679 -4.9103 -5.8428 5.0007 -5.4984 4.3205 -6.5125 7.512 -6.4607 3.5204 -2.2506 -7.512 -5.9163 -4.6904 4.0461 2.626 0.6716 -0.3256 -4.2836 -1.2934 0.6866 -0.4894 -3.7203 -2.2008 -3.0185 -3.6651 -5.429 1.7275 1.8661 1.5967 3.6655 6.4205 0.89 0.0606 -0.631 -0.8768 6.7155 7.2786 6.1936 5.3796 7.381 6.9771 4.7314 -2.5033 3.9158 3.6138 2.7907 4.5167 3.6935 3.3916 5.3149 5.988 5.4261 -2.8045 -2.8522 -4.7113 6.5961 -5.4777 6.3262 5.3258 -2.8613 -3.7293 -3.8535 -5.4191 7.7228 7.085 5.857 4.9887 -5.6609 -4.2909 -4.8825 -5.5297 -6.1284 -6.3931 -5.5572 5.2185 4.5102 -5.2633 -6.0721 -5.7335 4.2603 -6.6384 -5.9365 6.9419 7.7557 8.0822 -5.9147 -6.7545 -7.0066 3.351 -1.6961 -2.528 -2.8052 -7.4935 -8.1318 -7.5306 -6.0087 -6.5294 -5.8239 3.5186 4.372 4.5735 5.5961 1.1354 -0.8456 -4.8252 -1.7782 -1.0843 0.0666 0.6958 1.3065 -1.101 -0.591 0.1222 -2.5108 -4.1381 -4.066 -3.1922 -5.2111 -6.0094 -5.6468 6 5 6 5 5 6 3 6 5 5 6 5 20 22 23 33 39 41 45 48 54 58 65 66 76 31 80 38 42 46 49 57 9 63 69 70 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00000000000000000000000000000162C00000000000000000000000000000001E00000800000D3CE18006020803000600880221D218008008002020000008018800480A541600A12017500007A60098A10398F9EE8E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-35-ethyl-31-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-[(1S)-1-methylpropyl]-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>S</I>,6<I>S</I>,12<I>S</I>,15<I>S</I>,21<I>E</I>,23<I>E</I>,26<I>S</I>,27<I>R</I>,30<I>R</I>,31<I>R</I>,35<I>R</I>,38<I>S</I>)-18-[(2<I>S</I>)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.0<SUP>6,10</SUP>]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-31-hydroxy-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-18-[(2S)-butan-2-yl]-35-ethyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-31-oxidanyl-3,15-di(propan-2-yl)-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-octone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3S,6S,12S,15S,21E,23E,26S,27R,30R,31R,35R,38S)-35-ethyl-31-hydroxy-3,15-diisopropyl-22-methoxy-12-(methoxymethyl)-4,13,16,19,23,26,27,30-octamethyl-18-[(1S)-1-methylpropyl]-28,36-dioxa-1,4,10,13,16,19-hexazatricyclo[36.3.0.06,10]hentetraconta-21,23-diene-2,5,11,14,17,20,29,37-tetraquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C56H94N6O13/c1-18-35(7)49-53(68)60(15)47(33(3)4)52(67)57(12)43(32-72-16)51(66)61-29-21-24-41(61)50(65)59(14)48(34(5)6)54(69)62-30-22-25-42(62)56(71)75-40(19-2)23-20-26-44(63)38(10)55(70)74-39(11)36(8)27-28-37(9)45(73-17)31-46(64)58(49)13/h28,31,33-36,38-44,47-49,63H,18-27,29-30,32H2,1-17H3/b37-28+,45-31+/t35-,36-,38+,39+,40+,41-,42-,43-,44+,47-,48-,49?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXNKUFHPWIHJDR-DBQYUIAISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1058.68788707 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H94N6O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1059.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CCCC(C(C(=O)OC(C(CC=C(C(=CC(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N2CCCC2C(=O)N(C(C(=O)N3CCCC3C(=O)O1)C(C)C)C)COC)C)C(C)C)C)C(C)CC)C)OC)C)C)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H]1CCC[C@H]([C@H](C(=O)O[C@@H]([C@H](C/C=C(/C(=C\C(=O)N(C(C(=O)N([C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N3CCC[C@H]3C(=O)O1)C(C)C)C)COC)C)C(C)C)C)[C@@H](C)CC)C)/OC)\C)C)C)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 213 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1058.68788707 75 12 11 1 2 2 0 0 1 -1