1-Formylneogrifolin
C₂₃H₃₂O₃·356.500 g/mol·CID 131752742
IUPAC: 4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
Also known as: CHEBI:172584, 2,4-Dihydroxy-6-methyl-5-(3,7,11-trimethyl-2,6,10-dodecatrienyl)benzaldehyde, 4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
356.500g/mol
Exact Mass
356.235145Da
Monoisotopic Mass
356.235145Da
XLogP
6.7
Polar Surface Area
57.5Ų
Complexity
526
Formal Charge
0
H-Bond Donors
2
H-Bond Acceptors
3
Rotatable Bonds
9
Heavy Atoms
26
Stereo Centers
0
Bond Stereo
2
Drug-Likeness (Lipinski's Rule of Five)
✓ 356.5 g/mol
MW ≤ 500
✗ 6.7
LogP ≤ 5
✓ 2
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C23H32O3/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)20(15-24)14-22(25)23(21)26/h8,10,12,14-15,25-26H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+