3DMET: B01792

Universal description

 
Entry B01792
Name 7-oxodeoxycholate; 7-ketocholate; 3α,12α-dihydroxy-7-oxo-5β-cholanoate; 3α,12α-dihydroxy-7-oxo-5β-cholan-24-oate
Formula C24H38O5
Weight 406.559
Canonical SMILES C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3[C@H](C[C@H](O)[C@]12C)[C@@]4(C)CC[C@@H](O)C[C@H]4CC3=O
InChI 1/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17+,18-,20-,22+,23-,24+/m0/s1
KEGG C04643
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 406.563
LogP(o/w) 3.331
SlogP 3.6569
LogS -4.18648
SMR 10.9037
TPSA (A2) 94.83
Number of rings 4
Number of atoms 67
   Chiral atoms 10
   H-bond acceptor 5
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 29
Number of bonds 70
   Single bonds 68
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 409.5
ASA (A2) 623.363
VSA (A2) 426.372
Density 0.992828
Diameter 14
Dipole (debye) 1.11043
Globularity 0.0933674
Potential energy (kcal/mol) 434705
   angle bend energy 434629
   electrostatic energy -434613
   non-bond energy 434638
   out-of-plane energy 434601
   solvation energy 434584
   bond stretch-bend energy 434602
   torsion energy 434626
   Van del Waals energy 434651