This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Isovouacapenol D

PubChem CID: 10905866

Connections displayed (default: 10).
Loading graph...

Compound Synonyms ISOVOUACAPENOL D, ((4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho(2,1-f)(1)benzofuran-5-yl) benzoate, (2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo(8.7.0.0,.0,)heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid, (2R,7R,8R)-7-Hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0,.0,]heptadeca-1(17),10,12(16),13-tetraen-8-yl benzoic acid, [(4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate, CHEMBL491793, 455255-16-0
Topological Polar Surface Area 59.7
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 31.0
Isotope Atom Count 0.0
Molecular Complexity 697.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 3.0
Iupac Name [(4aR,5R,11bR)-4a-hydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] benzoate
Prediction Hob 1.0
Xlogp 6.4
Molecular Formula C27H30O4
Prediction Swissadme 0.0
Inchi Key IEHCQOHUOBIHHN-XSBVVTFOSA-N
Fcsp3 0.4444444444444444
Logs -6.464
Rotatable Bond Count 3.0
Logd 4.413
Compound Name Isovouacapenol D
Prediction Hob Swissadme 0.0
Exact Mass 418.214
Formal Charge 0.0
Monoisotopic Mass 418.214
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 418.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 3.0
Total Bond Stereocenter Count 0.0
Esol -6.6017691161290335
Inchi InChI=1S/C27H30O4/c1-17-19-11-14-30-22(19)16-21-20(17)15-23(31-24(28)18-9-6-5-7-10-18)27(29)25(2,3)12-8-13-26(21,27)4/h5-7,9-11,14,16,23,29H,8,12-13,15H2,1-4H3/t23-,26-,27-/m1/s1
Smiles CC1=C2C[C@H]([C@@]3([C@@](C2=CC4=C1C=CO4)(CCCC3(C)C)C)O)OC(=O)C5=CC=CC=C5
Nring 5.0
Defined Bond Stereocenter Count 0.0