3DMET: B05570

Universal description
 
Entry B05570
Name Lipiferolide
Formula C17H22O5
Weight 306.147
Canonical SMILES C[C@@H]1O[C@@H](C[C@H](O)C1=O)O[P@](=O)([OH-])O[P@@](=O)([OH-])OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O
InChI 1/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20,24,26H,3-4,6H2,1-2H3,(H,17,22,23)/q-2/t8-,9-,10-,11+,12+,13+/m0/s1
CASRN® 41059-80-7
COMPOUND C09497
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge -2
Weight 528.3
LogP(o/w) -3.565
SlogP -4.171
LogS -1.18629
SMR 10.0347
TPSA (A2) 221.37
Number of rings 3
Number of atoms 56
   Chiral atoms 8
   H-bond acceptor 9
   H-bond donor 3
   Acidic atoms 4
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 34
Number of bonds 58
   Single bonds 54
   Rotatable single bonds 8
   Double bonds 4
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 402.375
ASA (A2) 761.01
VSA (A2) 465.929
Density 1.31796
Diameter 18
Dipole (debye) 0
Globularity 0.0333608
Potential energy (kcal/mol) -106.568
   angle bend energy 55.0466
   electrostatic energy -242.152
   non-bond energy -197.237
   out-of-plane energy 0.00813537
   solvation energy -284.994
   bond stretch-bend energy 0.275821
   torsion energy 18.8261
   Van del Waals energy 44.915

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