3DMET: B04729

Universal description

 
Entry B04729
Name Clavulone I
Formula C25H34O7
Weight 446.23
Canonical SMILES CCCCC/C=C\C[C@]\1(OC(=O)C)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(=O)C
InChI 1/C25H34O7/c1-5-6-7-8-9-10-17-25(32-20(3)27)18-16-23(28)22(25)13-11-12-21(31-19(2)26)14-15-24(29)30-4/h9-13,16,18,21H,5-8,14-15,17H2,1-4H3/b10-9-,12-11-,22-13-/t21-,25-/m0/s1
CASRN® 85700-42-1
COMPOUND C13810
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 446.54
LogP(o/w) 4.399
SlogP 4.3213
LogS -6.00358
SMR 12.057
TPSA (A2) 95.97
Number of rings 1
Number of atoms 66
   Chiral atoms 2
   H-bond acceptor 4
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 32
Number of bonds 66
   Single bonds 58
   Rotatable single bonds 13
   Double bonds 8
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 455.125
ASA (A2) 794.284
VSA (A2) 521.122
Density 0.981137
Diameter 18
Dipole (debye) 0
Globularity 0.254408
Potential energy (kcal/mol) 43.8765
   angle bend energy 39.471
   electrostatic energy -14.5683
   non-bond energy 19.5419
   out-of-plane energy 0.219286
   solvation energy -3.8547
   bond stretch-bend energy -1.08504
   torsion energy -18.6611
   Van del Waals energy 34.1103

Three-dimensionalizing operation

converted by CORINA
confirmed by InChI
status Completely same chiraliry