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27-Hydroxybullatacin

PubChem CID: 10722779

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Compound Synonyms 27-hydroxybullatacin, (2S)-4-[(2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one, (2S)-4-((2R,13R)-13-((2R,5R)-5-((2R,5R)-5-((1S,4S)-1,4-dihydroxyundecyl)oxolan-2-yl)oxolan-2-yl)-2,13-dihydroxytridecyl)-2-methyl-2H-furan-5-one, 27-Hydroxy Bullatacin, CHEMBL452015, 231297-73-7
Topological Polar Surface Area 126.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 45.0
Isotope Atom Count 0.0
Molecular Complexity 833.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 9.0
Uniprot Id n.a.
Iupac Name (2S)-4-[(2R,13R)-13-[(2R,5R)-5-[(2R,5R)-5-[(1S,4S)-1,4-dihydroxyundecyl]oxolan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
Prediction Hob 0.0
Xlogp 8.2
Molecular Formula C37H66O8
Prediction Swissadme 0.0
Inchi Key AJWQQZIFWOFRRM-MKQHPUIBSA-N
Fcsp3 0.918918918918919
Logs -5.739
Rotatable Bond Count 25.0
Logd 4.629
Compound Name 27-Hydroxybullatacin
Prediction Hob Swissadme 0.0
Exact Mass 638.476
Formal Charge 0.0
Monoisotopic Mass 638.476
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 638.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -7.298447400000004
Inchi InChI=1S/C37H66O8/c1-3-4-5-10-13-16-29(38)19-20-32(41)34-22-24-36(45-34)35-23-21-33(44-35)31(40)18-15-12-9-7-6-8-11-14-17-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3/t27-,29-,30+,31+,32-,33+,34+,35+,36+/m0/s1
Smiles CCCCCCC[C@@H](CC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

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