CHEMBL516014
C₂₃H₃₂O₃·356.500 g/mol·CID 11268298
IUPAC: [3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-4-hydroxyphenyl] acetate
Also known as: 20-O-acetylneoavarol, SCHEMBL31536100, BDBM50196066
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
356.500g/mol
Exact Mass
356.235145Da
Monoisotopic Mass
356.235145Da
XLogP
6.3
Polar Surface Area
46.5Ų
Complexity
556
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
3
Rotatable Bonds
4
Heavy Atoms
26
Stereo Centers
4
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 356.5 g/mol
MW ≤ 500
✗ 6.3
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
1 violation — may still have acceptable bioavailability
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C23H32O3/c1-15-7-6-8-21-22(15,4)12-11-16(2)23(21,5)14-18-13-19(26-17(3)24)9-10-20(18)25/h9-10,13,16,21,25H,1,6-8,11-12,14H2,2-5H3/t16-,21+,22+,23+/m0/s1
Isomers8 compounds with formula C₂₃H₃₂O₃
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 13791 · 356.5 g/mol
[(3S,8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 92855 · 356.5 g/mol
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 198013 · 356.5 g/mol
4,5-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 131752742 · 356.5 g/mol
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 10405997 · 356.5 g/mol
[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate
CID 14589394 · 356.5 g/mol
3-butyl-7-(1-butylcyclohexyl)-5-hydroxychromen-2-one
CID 155773719 · 356.5 g/mol
4,6-dihydroxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzaldehyde
CID 5317379 · 356.5 g/mol