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-2.9577 -2.3277 -1.6616 0.984 -1.4287 0.8626 -0.7797 1.9611 -0.0192 2.6341 3.2422 3.5462 2.8732 3.1772 1.8962 -1.8864 0.192 -4.423 0.9383 -4.7718 -3.91 0.1401 1.503 1.8272 1.7498 1.2813 -5.2759 -5.6001 -5.5227 -5.0542 1.3167 1.2575 2.0198 1.5865 -3.7616 -4.7514 -5.6056 -5.4074 -0.1763 -1.0531 -1.0473 -1.0286 -1.462 -0.6998 -5.165 -4.9027 -4.066 -5.2623 -5.7345 -4.9958 0.765 0.0836 -1.9664 -2.757 -0.98 -1.6745 -3.8172 -1.1881 -2.4712 -2.7724 -2.9577 -3.5743 -1.7138 1.2548 -2.1172 -1.3267 -3.5467 1.6565 -1.7002 -0.8713 -1.1572 0.9989 1.4819 -0.7009 1.5438 -0.098 3.0926 3.0513 2.1755 3.9635 3.479 5.129 4.3912 4.6553 2.5866 3.3658 3.7679 2.0282 1.2904 1.7641 5 5 6 6 6 6 3 3 6 5 5 5 5 6 6 5 3 17 18 19 20 21 22 23 24 31 33 44 45 48 50 54 58 62 1 4 32 34 65 66 37 41 8 9 103 104 51 114 14 16 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F27E3C00000000000000000000000000000122448000244800000000000000000000081E00100800000F3CE18006020800400600880020D20802000000200000080881C0000813101600010003400005F0000E000388E8EC8F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R)-1-[(1R)-1-[(1R,5S,7E,11S,13S,16R,17R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]carbonyl-2-methyl-propyl]ammonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-1-[(1R)-1-[(1R,5S,7E,11S,13S,16R,17R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]-3-methyl-1-oxobutan-2-yl]ammonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-1-[(1<I>R</I>)-1-[(1<I>R</I>,5<I>S</I>,7<I>E</I>,11<I>S</I>,13<I>S</I>,16<I>R</I>,17<I>R</I>,24<I>S</I>,25<I>R</I>,27<I>R</I>,31<I>R</I>,33<I>S</I>,36<I>R</I>)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.1<SUP>1,33</SUP>.1<SUP>2,19</SUP>.1<SUP>13,17</SUP>.1<SUP>24,27</SUP>.0<SUP>17,21</SUP>]hentetracont-7-en-5-yl]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-1-[(1R)-1-[(1R,5S,7E,11S,13S,16R,17R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-12,12,16,25,32,32,36-heptamethyl-3,22-dioxo-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]-3-methyl-1-oxobutan-2-yl]azanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-1-[(1R)-1-[(1R,5S,7E,11S,13S,16R,17R,24S,25R,27R,31R,33S,36R)-12,12,16,25,32,32,36-heptamethyl-11,31-bis(oxidanyl)-3,22-bis(oxidanylidene)-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]-3-methyl-1-oxidanylidene-butan-2-yl]azanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(1R)-1-[(1R)-1-[(1R,5S,7E,11S,13S,16R,17R,24S,25R,27R,31R,33S,36R)-11,31-dihydroxy-3,22-diketo-12,12,16,25,32,32,36-heptamethyl-4,18,20,23,26,37,38,40,41-nonaoxa-19-boranuidaheptacyclo[17.17.1.11,33.12,19.113,17.124,27.017,21]hentetracont-7-en-5-yl]ethoxy]carbonyl-2-methyl-propyl]ammonium InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C45H73BNO15/c1-24(2)36(47)39(50)54-27(5)30-16-12-11-13-17-32(48)42(7,8)34-21-19-26(4)45(57-34)38-41(52)56-31-23-29(53-28(31)6)15-14-18-33(49)43(9,10)35-22-20-25(3)44(58-35)37(40(51)55-30)59-46(60-38,61-44)62-45/h11-12,24-38,48-49H,13-23,47H2,1-10H3/q-1/p+1/b12-11+/t25-,26-,27-,28-,29-,30+,31+,32+,33-,34+,35+,36-,37?,38?,44+,45+,46?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OOBFYEMEQCZLJL-XURNZCJASA-O Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 879.5151508 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C45H74BNO15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 879.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [B-]123OC4C(=O)OC(CC=CCCC(C(C5CCC(C(O1)(O5)C(O2)C(=O)OC6CC(CCCC(C(C7CCC(C4(O3)O7)C)(C)C)O)OC6C)C)(C)C)O)C(C)OC(=O)C(C(C)C)[NH3+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 [B-]123OC4C(=O)O[C@@H](C/C=C/CC[C@@H](C([C@@H]5CC[C@H]([C@@](O1)(O5)C(O2)C(=O)O[C@H]6C[C@@H](CCC[C@H](C([C@@H]7CC[C@H]([C@@]4(O3)O7)C)(C)C)O)O[C@@H]6C)C)(C)C)O)[C@@H](C)OC(=O)[C@@H](C(C)C)[NH3+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 879.5151508 62 17 14 3 1 1 0 0 1 -1