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Crassolide A

PubChem CID: 11995173

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Compound Synonyms CRASSOLIDE A, ((3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca(b)furan-15-yl) acetate, [(3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate, CHEMBL462803
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 28.0
Isotope Atom Count 0.0
Molecular Complexity 691.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id n.a.
Iupac Name [(3aR,5S,6R,9E,13E,15S,15aR)-5,6-dihydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-4,5,7,8,11,12,15,15a-octahydro-3aH-cyclotetradeca[b]furan-15-yl] acetate
Prediction Hob 1.0
Xlogp 2.1
Molecular Formula C22H32O6
Prediction Swissadme 1.0
Inchi Key LOBTUTHTMBAWQV-RCJCYISHSA-N
Fcsp3 0.6363636363636364
Logs -4.086
Rotatable Bond Count 2.0
Logd 2.476
Compound Name Crassolide A
Prediction Hob Swissadme 1.0
Exact Mass 392.22
Formal Charge 0.0
Monoisotopic Mass 392.22
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 392.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 2.0
Esol -3.4644504000000014
Inchi InChI=1S/C22H32O6/c1-13-8-6-10-14(2)19(27-16(4)23)20-17(15(3)21(25)28-20)12-18(24)22(5,26)11-7-9-13/h9-10,17-20,24,26H,3,6-8,11-12H2,1-2,4-5H3/b13-9+,14-10+/t17-,18+,19+,20-,22-/m1/s1
Smiles C/C/1=C\CC[C@@]([C@H](C[C@H]2[C@H]([C@H](/C(=C/CC1)/C)OC(=O)C)OC(=O)C2=C)O)(C)O
Nring 2.0
Defined Bond Stereocenter Count 2.0