3DMET: B04894

Universal description
 
Entry B04894
Name Digitonin
Formula C56H92O29
Weight 1228.57
Canonical SMILES C[C@H]1[C@@H]2[C@H](O[C@@]31CC[C@@H](C)CO3)[C@@H](O)[C@@H]4[C@H]5CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]%10O[C@H](CO)[C@H](O)[C@H](O[C@@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@H]%10O)[C@H](O)[C@H]7O)[C@H](O)C[C@@]6(C)[C@@H]5CC[C@@]24C
InChI 1/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20+,21+,22+,23-,24-,25-,26-,27-,28-,29-,30-,31-,32+,33+,34-,35+,36-,37+,38+,39-,40-,41-,42-,43-,44+,45+,46+,47+,48-,49+,50-,51+,52+,53+,54+,55-,56-/m1/s1
CASRN® 11024-24-1
COMPOUND C00765
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge 0
Weight 1229.32
LogP(o/w) -4.34352
SlogP -6.5045
LogS -4.50913
SMR 27.7665
TPSA (A2) 454.67
Number of rings 11
Number of atoms 177
   Chiral atoms 38
   H-bond acceptor 29
   H-bond donor 17
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 85
Number of bonds 187
   Single bonds 187
   Rotatable single bonds 14
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 1076.25
ASA (A2) 1466.64
VSA (A2) 1151.98
Density 1.14223
Diameter 32
Dipole (debye) 0
Globularity 0.0353279
Potential energy (kcal/mol) 421.707
   angle bend energy 64.2703
   electrostatic energy 58.5024
   non-bond energy 194.303
   out-of-plane energy 0
   solvation energy 50.325
   bond stretch-bend energy 4.20427
   torsion energy 137.196
   Van del Waals energy 135.8

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
status Undefined chiral atoms