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Lobocompactol A

PubChem CID: 54583411

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Compound Synonyms Lobocompactol A, (1R,5E,9S)-9-((2R)-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl)-6-methyl-2-methylidenecyclodec-5-en-1-ol, (1R,5E,9S)-9-[(2R)-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol, CHEMBL1762125
Topological Polar Surface Area 49.7
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 487.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Uniprot Id n.a.
Iupac Name (1R,5E,9S)-9-[(2R)-2-(2-hydroxypropan-2-yl)-3,6-dihydro-2H-pyran-5-yl]-6-methyl-2-methylidenecyclodec-5-en-1-ol
Prediction Hob 1.0
Xlogp 2.2
Molecular Formula C20H32O3
Prediction Swissadme 1.0
Inchi Key UQFRWBRHRWRNEJ-BVSRWBKESA-N
Fcsp3 0.7
Logs -3.756
Rotatable Bond Count 2.0
Logd 3.297
Compound Name Lobocompactol A
Prediction Hob Swissadme 1.0
Exact Mass 320.235
Formal Charge 0.0
Monoisotopic Mass 320.235
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 320.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 1.0
Esol -3.0935326
Inchi InChI=1S/C20H32O3/c1-14-6-5-7-15(2)18(21)12-16(9-8-14)17-10-11-19(23-13-17)20(3,4)22/h6,10,16,18-19,21-22H,2,5,7-9,11-13H2,1,3-4H3/b14-6+/t16-,18+,19+/m0/s1
Smiles C/C/1=C\CCC(=C)[C@@H](C[C@H](CC1)C2=CC[C@@H](OC2)C(C)(C)O)O
Nring 2.0
Defined Bond Stereocenter Count 1.0