3DMET: B04673

Universal description
 
Entry B04673
Name Cyanidin 3-O-rutinoside 5-O-beta-D-glucoside
Formula C33H41O20
Weight 757.219
Canonical SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=C[C@H](O)C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4=C3)c6ccc(O)c(O)c6)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI 1/C33H42O20/c1-10-21(38)24(41)27(44)31(48-10)47-9-20-23(40)26(43)29(46)33(53-20)51-18-7-13-16(49-30(18)11-2-3-14(36)15(37)4-11)5-12(35)6-17(13)50-32-28(45)25(42)22(39)19(8-34)52-32/h2-7,10,12,19-29,31-46H,8-9H2,1H3/t10-,12?,19+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+,31+,32+,33+/m0/s1
CASRN® 135558-26-8
COMPOUND C12646
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge 0
Weight 756.663
LogP(o/w) -2.873
SlogP -4.4417
LogS -2.90251
SMR 16.7959
TPSA (A2) 324.44
Number of rings 6
Number of atoms 93
   Chiral atoms 15
   H-bond acceptor 19
   H-bond donor 12
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 6
    Heavy atoms 53
Number of bonds 98
   Single bonds 87
   Rotatable single bonds 9
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 6
Volume (A3) 626
ASA (A2) 893.37
VSA (A2) 679.408
Density 1.21034
Diameter 20
Dipole (debye) 0
Globularity 0.150486
Potential energy (kcal/mol) 258.838
   angle bend energy 41.6373
   electrostatic energy 16.7254
   non-bond energy 113.58
   out-of-plane energy 0.0337357
   solvation energy -33.1878
   bond stretch-bend energy -4.26027
   torsion energy 54.2978
   Van del Waals energy 96.855

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
status Completely same chiraliry