3DMET: B04725

Universal description

 
Entry B04725
Name Prostaglandin D3
Formula C20H30O5
Weight 350.209
Canonical SMILES CC/C=C\C[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[OH-])[C@@H](O)CC1=O
InChI 1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22,24H,2,5,8-11,14H2,1H3/q-1/b6-3-,7-4-,13-12+/t15-,16+,17+,18-/m0/s1
CASRN® 71902-47-1
COMPOUND C13802
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 349.447
LogP(o/w) 1.62
SlogP 1.6924
LogS -2.97341
SMR 9.44206
TPSA (A2) 97.66
Number of rings 1
Number of atoms 54
   Chiral atoms 4
   H-bond acceptor 3
   H-bond donor 2
   Acidic atoms 2
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 25
Number of bonds 54
   Single bonds 49
   Rotatable single bonds 11
   Double bonds 5
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 364
ASA (A2) 608.594
VSA (A2) 423.5
Density 0.962788
Diameter 17
Dipole (debye) 0
Globularity 0.168702
Potential energy (kcal/mol) 7.36714
   angle bend energy 26.4586
   electrostatic energy -35.272
   non-bond energy -11.2084
   out-of-plane energy 0.0273024
   solvation energy -112.523
   bond stretch-bend energy -4.25384
   torsion energy -15.5173
   Van del Waals energy 24.0636

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry