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[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate

PubChem CID: 101919089

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Topological Polar Surface Area 313.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 69.0
Isotope Atom Count 0.0
Molecular Complexity 1890.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
Prediction Hob 0.0
Xlogp 0.2
Molecular Formula C49H80O20
Prediction Swissadme 0.0
Inchi Key FAAGMERMCVQDJE-ISGBEJLTSA-N
Fcsp3 0.979591836734694
Logs -3.421
Rotatable Bond Count 12.0
Logd 1.769
Compound Name [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5S)-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 988.524
Formal Charge 0.0
Monoisotopic Mass 988.524
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 989.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -5.331985800000004
Inchi InChI=1S/C49H80O20/c1-21(52)63-37-30(55)23(54)19-62-42(37)67-28-10-12-49-20-48(49)14-13-45(6)38(47(8)11-9-29(68-47)44(4,5)69-41-36(61)34(59)32(57)26(18-51)66-41)22(53)16-46(45,7)27(48)15-24(39(49)43(28,2)3)64-40-35(60)33(58)31(56)25(17-50)65-40/h22-42,50-51,53-61H,9-20H2,1-8H3/t22-,23+,24-,25+,26+,27-,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40+,41-,42-,45+,46-,47+,48-,49+/m0/s1
Smiles CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H]([C@H]4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)O)O
Nring 9.0
Defined Bond Stereocenter Count 0.0

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