 |
3DMET: B05564 |
 |
|
Universal description |
|---|
| Entry | B05564 |
|---|---|
| Name | dTDP-L-oleandrose |
| Formula | C17H28N2O14P2 |
| Weight | 546.1016 |
| Canonical SMILES | CO[C@H]1CC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O)O[C@@H](C)[C@@H]1O |
| InChI | 1/C17H28N2O14P2/c1-8-6-19(17(23)18-16(8)22)13-4-10(20)12(31-13)7-29-34(24,25)33-35(26,27)32-14-5-11(28-3)15(21)9(2)30-14/h6,9-15,20-21H,4-5,7H2,1-3H3,(H,24,25)(H,26,27)(H,18,22,23)/t9-,10-,11-,12+,13+,14u,15-/m0/s1 |
| CASRN® | 130832-66-5 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure of KEGG |
|---|
 Link to COMPOUND:C11921. |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 546.3589907 |
| LogP(o/w) | -2.981 |
| SlogP | -2.4611 |
| LogS | -0.85454 |
| SMR | 11.05749 |
| TPSA (A2) | 219.85 |
| Number of rings | 3 |
| Number of atoms | 63 |
| Chiral atoms | 9 |
| H-bond acceptor | 13 |
| H-bond donor | 7 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 35 |
| Number of bonds | 65 |
| Single bonds | 62 |
| Rotatable single bonds | 9 |
| Double bonds | 3 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 427.375 |
|---|---|
| ASA (A2) | 799.624327 |
| VSA (A2) | 499.2262603 |
| Density | 1.278406531 |
| Diameter | 18 |
| Dipole (debye) | 0.8721083972 |
| Globularity | 0.029342256 |
| Potential energy (kcal/mol) | -60.11680788 |
| angle bend energy | 66.31003954 |
| electrostatic energy | -182.5384065 |
| non-bond energy | -136.9331698 |
| out-of-plane energy | 0.003574671901 |
| solvation energy | 6.775280561 |
| bond stretch-bend energy | 0.3621538319 |
| torsion energy | -1.752667935 |
| Van del Waals energy | 45.60523669 |
Three-dimensionalizing operation
| converted by | CONCORD standalone |
|---|---|
| confirmed by | InChI |
| judged as | Undefined chiral atoms |