3DMET: B05494

Universal description

 
Entry B05494
Name ovatine
Formula C24H35NO3
Weight 385.544
Canonical SMILES CC(=O)O[C@@H]1C(=C)[C@H]2C[C@]31CC[C@@H]4[C@]5(C)CCC[C@]4([C@H]6OCCN6C5)[C@H]3CC2
InChI 1/C24H35NO3/c1-15-17-5-6-19-23(13-17,20(15)28-16(2)26)10-7-18-22(3)8-4-9-24(18,19)21-25(14-22)11-12-27-21/h17-21H,1,4-14H2,2-3H3/t17-,18-,19+,20-,21-,22-,23-,24-/m1/s1
KEGG C08703
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 385.548
LogP(o/w) 3.854
SlogP 4.1491
LogS -4.28317
SMR 10.6386
TPSA (A2) 38.77
Number of rings 6
Number of atoms 63
   Chiral atoms 8
   H-bond acceptor 3
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 28
Number of bonds 68
   Single bonds 66
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 389.5
ASA (A2) 567.542
VSA (A2) 396.515
Density 0.989854
Diameter 9
Dipole (debye) 0.942822
Globularity 0.346991
Potential energy (kcal/mol) 955279
   angle bend energy 955200
   electrostatic energy -955159
   non-bond energy 955202
   out-of-plane energy 955155
   solvation energy 955151
   bond stretch-bend energy 955155
   torsion energy 955174
   Van del Waals energy 955206