3DMET: B04402

Universal description

 
Entry B04402
Name 8-epi-11-Hydroxyiridodial glucoside pentaacetate
Formula C26H36O13
Weight 556.216
Canonical SMILES CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)C=C[C@]1(C)O
InChI 1/C25H43NO7/c1-9-20-25(6,30)11-10-19(27)14(2)12-15(3)22(17(5)23(29)32-20)33-24-21(28)18(26(7)8)13-16(4)31-24/h10-11,14-18,20-22,24,28,30H,9,12-13H2,1-8H3/p+1/b11-10+/t14-,15+,16-,17-,18+,20-,21-,22+,24+,25+/m1/s1
COMPOUND C11667
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 470.627
LogP(o/w) 3.106
SlogP 0.8906
LogS -2.92585
SMR 12.3481
TPSA (A2) 106.73
Number of rings 2
Number of atoms 77
   Chiral atoms 10
   H-bond acceptor 6
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 33
Number of bonds 78
   Single bonds 75
   Rotatable single bonds 4
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 478.375
ASA (A2) 693.62
VSA (A2) 522.906
Density 0.981696
Diameter 12
Dipole (debye) 0
Globularity 0.275986
Potential energy (kcal/mol) 98.6288
   angle bend energy 30.158
   electrostatic energy -3.60594
   non-bond energy 48.7146
   out-of-plane energy 0.182887
   solvation energy -55.3249
   bond stretch-bend energy 1.15714
   torsion energy 9.63507
   Van del Waals energy 52.3205

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry