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Vibsanin T

PubChem CID: 11441439

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Compound Synonyms Vibsanin T, ((1S,4E,7S,8E,10R,11R)-4-formyl-7-((E)-4-hydroxy-4-methylpent-2-enyl)-7,11-dimethyl-12-oxabicyclo(9.1.0)dodeca-4,8-dien-10-yl) 3-methylbut-2-enoate, [(1S,4E,7S,8E,10R,11R)-4-formyl-7-[(E)-4-hydroxy-4-methylpent-2-enyl]-7,11-dimethyl-12-oxabicyclo[9.1.0]dodeca-4,8-dien-10-yl] 3-methylbut-2-enoate, CHEMBL471393, 666825-24-7
Topological Polar Surface Area 76.1
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 30.0
Isotope Atom Count 0.0
Molecular Complexity 768.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name [(1R,2R,3E,5S,7E,11S)-8-formyl-5-[(E)-4-hydroxy-4-methylpent-2-enyl]-1,5-dimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-dien-2-yl] 3-methylbut-2-enoate
Prediction Hob 1.0
Xlogp 4.2
Molecular Formula C25H36O5
Prediction Swissadme 1.0
Inchi Key ZCZKJKIOPWIFME-XWMBFTBISA-N
Fcsp3 0.6
Logs -4.506
Rotatable Bond Count 7.0
Logd 3.187
Compound Name Vibsanin T
Prediction Hob Swissadme 1.0
Exact Mass 416.256
Formal Charge 0.0
Monoisotopic Mass 416.256
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 416.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 3.0
Esol -4.587759600000002
Inchi InChI=1S/C25H36O5/c1-18(2)16-22(27)29-20-11-15-24(5,13-7-12-23(3,4)28)14-10-19(17-26)8-9-21-25(20,6)30-21/h7,10-12,15-17,20-21,28H,8-9,13-14H2,1-6H3/b12-7+,15-11+,19-10+/t20-,21+,24+,25+/m1/s1
Smiles CC(=CC(=O)O[C@@H]1/C=C/[C@@](C/C=C(\CC[C@H]2[C@]1(O2)C)/C=O)(C)C/C=C/C(C)(C)O)C
Nring 2.0
Defined Bond Stereocenter Count 3.0