 |
3DMET: B05596 |
 |
|
Universal description |
|---|
| Entry | B05596 |
|---|---|
| Name | Avermectin B1a aglycone |
| Formula | C34H48O8 |
| Weight | 584.3349 |
| Canonical SMILES | CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@@]54O)C)O2)C=C[C@@H]1C |
| InChI | 1/C34H48O8/c1-7-19(2)30-22(5)13-14-33(42-30)17-26-16-25(41-33)12-11-21(4)28(35)20(3)9-8-10-24-18-39-31-29(36)23(6)15-27(32(37)40-26)34(24,31)38/h8-11,13-15,19-20,22,25-31,35-36,38H,7,12,16-18H2,1-6H3/b9-8+,21-11+,24-10+/t19-,20-,22-,25+,26-,27-,28-,29+,30+,31+,33+,34+/m0/s1 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure of KEGG |
|---|
 Link to COMPOUND:C11979. |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 584.7499859 |
| LogP(o/w) | 4.499 |
| SlogP | 4.3072 |
| LogS | -4.64705 |
| SMR | 15.80614 |
| TPSA (A2) | 114.68 |
| Number of rings | 5 |
| Number of atoms | 90 |
| Chiral atoms | 12 |
| H-bond acceptor | 7 |
| H-bond donor | 3 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 42 |
| Number of bonds | 94 |
| Single bonds | 88 |
| Rotatable single bonds | 2 |
| Double bonds | 6 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 586.125 |
|---|---|
| ASA (A2) | 805.4927008 |
| VSA (A2) | 623.5616328 |
| Density | 0.9976540612 |
| Diameter | 14 |
| Dipole (debye) | 1.544634263 |
| Globularity | 0.2684351015 |
| Potential energy (kcal/mol) | 114.710167 |
| angle bend energy | 32.13359246 |
| electrostatic energy | -1.624050055 |
| non-bond energy | 69.22618506 |
| out-of-plane energy | 0.3721023858 |
| solvation energy | -9.715906445 |
| bond stretch-bend energy | 0.4816557138 |
| torsion energy | 1.223978269 |
| Van del Waals energy | 70.85023512 |
Three-dimensionalizing operation
| converted by | CORINA |
|---|---|
| confirmed by | canonical SMILES |
| judged as | Undefined chiral atoms |