3DMET: B01452

Universal description

 
Entry B01452
Name Loganin
Formula C17H26O10
Weight 390.153
Canonical SMILES COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]3[C@@H](C)[C@@H](O)C[C@@H]31
InChI 1/C17H26O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7+,9-,10+,11+,12+,13-,14+,16-,17-/m0/s1
CASRN® 18524-94-2
COMPOUND C01433
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 390.385
LogP(o/w) -2.096
SlogP -2.1508
LogS -0.22041
SMR 8.6592
TPSA (A2) 155.14
Number of rings 3
Number of atoms 53
   Chiral atoms 10
   H-bond acceptor 9
   H-bond donor 5
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 27
Number of bonds 55
   Single bonds 53
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 343.25
ASA (A2) 600.618
VSA (A2) 398.404
Density 1.13732
Diameter 12
Dipole (debye) 0.76133
Globularity 0.0439811
Potential energy (kcal/mol) 111.241
   angle bend energy 32.1267
   electrostatic energy 5.38815
   non-bond energy 39.8649
   out-of-plane energy 0.00891787
   solvation energy -25.2174
   bond stretch-bend energy 0.361895
   torsion energy 28.5418
   Van del Waals energy 34.4767

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry