3DMET: B04402

Universal description

 
Entry B04402
Name 8-epi-11-Hydroxyiridodial glucoside pentaacetate
Formula C26H36O13
Weight 556.216
Canonical SMILES C[C@@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]3O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]3OC(=O)C)OC=C2COC(=O)C
InChI 1/C26H36O13/c1-12-7-8-19-18(9-32-13(2)27)10-34-25(21(12)19)39-26-24(37-17(6)31)23(36-16(5)30)22(35-15(4)29)20(38-26)11-33-14(3)28/h10,12,19-26H,7-9,11H2,1-6H3/t12-,19-,20-,21-,22-,23+,24-,25+,26+/m1/s1
CASRN® ND
COMPOUND C11667
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 556.561
LogP(o/w) 0.65622
SlogP 1.5517
LogS -4.04471
SMR 12.8008
TPSA (A2) 159.19
Number of rings 3
Number of atoms 75
   Chiral atoms 9
   H-bond acceptor 8
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 39
Number of bonds 77
   Single bonds 71
   Rotatable single bonds 9
   Double bonds 6
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 505.5
ASA (A2) 850.04
VSA (A2) 571.343
Density 1.10101
Diameter 15
Dipole (debye) 0.88665
Globularity 0.0929088
Potential energy (kcal/mol) 82.4169
   angle bend energy 28.0063
   electrostatic energy -28.9037
   non-bond energy 28.0916
   out-of-plane energy 0.0117823
   solvation energy -16.325
   bond stretch-bend energy -1.12918
   torsion energy 15.9583
   Van del Waals energy 56.9953

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry