3DMET: B01549

Universal description

 
Entry B01549
Name Thromboxane A2; (5Z,13E)-(15S)-9alpha,11alpha-Epoxy-15-hydroxythromboxa-5,13- dienoate; (5Z,9alpha,11alpha,13E,15S)-9,11-Epoxy-15-hydroxythromboxa-5,13- dien-1-oic acid; TXA2
Formula C20H32O5
Weight 352.225
Canonical SMILES CCCCC[C@H](O)/C=C/[C@@H](O[C@@H](C)O)[C@H](C)C/C=C\CCCC(=O)[OH-]
InChI 1/C20H36O5/c1-4-5-8-12-18(22)14-15-19(25-17(3)21)16(2)11-9-6-7-10-13-20(23)24/h6,9,14-19,21-23H,4-5,7-8,10-13H2,1-3H3/q-1/b9-6-,15-14+/t16-,17+,18+,19-/m1/s1
CASRN® 57576-52-0
COMPOUND C02198
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -1
Weight 355.495
LogP(o/w) 4.302
SlogP 2.7099
LogS -4.07003
SMR 9.76216
TPSA (A2) 89.82
Number of rings 0
Number of atoms 60
   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 59
   Single bonds 56
   Rotatable single bonds 15
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 372.5
ASA (A2) 637.334
VSA (A2) 426.179
Density 0.946231
Diameter 17
Dipole (debye) 0
Globularity 0.129784
Potential energy (kcal/mol) 219.929
   angle bend energy 76.5829
   electrostatic energy -76.9169
   non-bond energy 121.674
   out-of-plane energy 0.00646082
   solvation energy -85.0783
   bond stretch-bend energy -0.548753
   torsion energy -16.3752
   Van del Waals energy 198.59

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry