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(8S,9S,10S,13E,15R,16R,17E,19R,20R,21E,23R,24S,25S,26R,28S,29E,31R,32R,33R,36R,38R,39R,40R,41R,42R,44S,46R,47S,48R)-48-[(2R)-8-aminooctan-2-yl]-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,15,17,19,21,25,31,33,39,41,47-undecamethyl-23-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one

PubChem CID: 163052585

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Topological Polar Surface Area 435.0
Hydrogen Bond Donor Count 19.0
Heavy Atom Count 95.0
Isotope Atom Count 0.0
Molecular Complexity 2190.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 31.0
Iupac Name (8S,9S,10S,13E,15R,16R,17E,19R,20R,21E,23R,24S,25S,26R,28S,29E,31R,32R,33R,36R,38R,39R,40R,41R,42R,44S,46R,47S,48R)-48-[(2R)-8-aminooctan-2-yl]-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,15,17,19,21,25,31,33,39,41,47-undecamethyl-23-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one
Prediction Hob 0.0
Xlogp 4.3
Molecular Formula C72H133NO22
Prediction Swissadme 0.0
Inchi Key BTUZNIQVZBANAX-MNWSTTBTSA-N
Fcsp3 0.875
Logs -3.118
Rotatable Bond Count 10.0
Logd 2.79
Compound Name (8S,9S,10S,13E,15R,16R,17E,19R,20R,21E,23R,24S,25S,26R,28S,29E,31R,32R,33R,36R,38R,39R,40R,41R,42R,44S,46R,47S,48R)-48-[(2R)-8-aminooctan-2-yl]-8,10,16,20,24,26,28,32,36,38,40,42,44,46-tetradecahydroxy-9,15,17,19,21,25,31,33,39,41,47-undecamethyl-23-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclooctatetraconta-13,17,21,29-tetraen-2-one
Prediction Hob Swissadme 0.0
Exact Mass 1363.93
Formal Charge 0.0
Monoisotopic Mass 1363.93
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1364.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 4.0
Esol -10.332114200000007
Inchi InChI=1S/C72H133NO22/c1-39-22-19-20-25-55(79)46(8)54(78)24-17-15-18-26-62(84)95-71(42(4)23-16-13-14-21-31-73)50(12)59(83)37-53(77)36-58(82)48(10)66(88)47(9)56(80)34-51(75)29-27-40(2)63(85)41(3)28-30-52(76)35-57(81)49(11)67(89)60(33-45(7)65(87)44(6)32-43(5)64(39)86)93-72-70(92)69(91)68(90)61(38-74)94-72/h19,22,28,30,32-33,39-42,44,46-61,63-72,74-83,85-92H,13-18,20-21,23-27,29,31,34-38,73H2,1-12H3/b22-19+,30-28+,43-32+,45-33+/t39-,40-,41-,42-,44-,46+,47-,48-,49+,50+,51-,52-,53+,54+,55+,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,67+,68+,69+,70+,71-,72+/m1/s1
Smiles C[C@@H]1CC[C@H](C[C@H]([C@H]([C@H]([C@@H]([C@@H](C[C@@H](C[C@H]([C@@H]([C@H](OC(=O)CCCCC[C@@H]([C@@H]([C@H](CC/C=C/[C@H]([C@H](/C(=C/[C@H]([C@H](/C(=C/[C@H]([C@H]([C@H]([C@@H](C[C@@H](/C=C/[C@H]([C@@H]1O)C)O)O)C)O)O[C@@H]2[C@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)/C)O)C)/C)O)C)O)C)O)[C@H](C)CCCCCCN)C)O)O)O)C)O)C)O)O
Nring 2.0
Defined Bond Stereocenter Count 4.0

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