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(E,6R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol

PubChem CID: 44585468

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Compound Synonyms CHEMBL454715
Topological Polar Surface Area 118.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 870.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 8.0
Iupac Name (E,6R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
Prediction Hob 0.0
Xlogp 2.6
Molecular Formula C30H52O8
Prediction Swissadme 0.0
Inchi Key QLFRXAKUUDRERJ-QICCULDKSA-N
Fcsp3 0.8666666666666667
Logs -4.468
Rotatable Bond Count 11.0
Logd 2.698
Compound Name (E,6R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2S,5R)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
Prediction Hob Swissadme 0.0
Exact Mass 540.366
Formal Charge 0.0
Monoisotopic Mass 540.366
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 540.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 8.0
Total Bond Stereocenter Count 2.0
Esol -4.073075600000002
Inchi InChI=1S/C30H52O8/c1-25(2,31)15-9-17-27(5,32)21-13-19-29(7,36-21)23-11-12-24(35-23)30(8)20-14-22(37-30)28(6,33)18-10-16-26(3,4)38-34/h9-10,15-16,21-24,31-34H,11-14,17-20H2,1-8H3/b15-9+,16-10+/t21-,22-,23-,24-,27-,28-,29+,30+/m1/s1
Smiles C[C@]1(CC[C@@H](O1)[C@@](C)(C/C=C/C(C)(C)O)O)[C@H]2CC[C@@H](O2)[C@@]3(CC[C@@H](O3)[C@@](C)(C/C=C/C(C)(C)OO)O)C
Nring 3.0
Defined Bond Stereocenter Count 2.0