 |
3DMET: B05588 |
 |
|
Universal description |
|---|
| Entry | B05588 |
|---|---|
| Name | 5-Oxoavermectin 'ND'2a'ND' aglycone |
| Formula | C34H48O9 |
| Weight | 600.3298 |
| Canonical SMILES | CCC(C)[C@H]1O[C@]2(C[C@H](O)[C@@H]1C)C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C4CO[C@@H]5C(=O)C(=C[C@@H](C(=O)O3)[C@@]54O)C)O2 |
| InChI | 1/C34H48O9/c1-7-18(2)30-22(6)27(35)16-33(43-30)15-25-14-24(42-33)12-11-20(4)28(36)19(3)9-8-10-23-17-40-31-29(37)21(5)13-26(32(38)41-25)34(23,31)39/h8-11,13,18-19,22,24-28,30-31,35-36,39H,7,12,14-17H2,1-6H3/b9-8+,20-11+,23-10+/t18-,19-,22-,24+,25-,26-,27-,28-,30+,31+,33-,34+/m0/s1 |
|
2D and 3D structures/descriptors |
|---|
| 2D Structure of KEGG |
|---|
 Link to COMPOUND:C11970. |
| 3D structure (visualized by Jmol) |
|---|
2D descriptors
3D descriptors
| Formal charge | 0 |
|---|---|
| Weight | 600.7489855 |
| LogP(o/w) | 4.194 |
| SlogP | 3.7102 |
| LogS | -4.9942 |
| SMR | 15.85454 |
| TPSA (A2) | 131.75 |
| Number of rings | 5 |
| Number of atoms | 91 |
| Chiral atoms | 12 |
| H-bond acceptor | 8 |
| H-bond donor | 3 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 43 |
| Number of bonds | 95 |
| Single bonds | 89 |
| Rotatable single bonds | 2 |
| Double bonds | 6 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 587 |
|---|---|
| ASA (A2) | 842.1222293 |
| VSA (A2) | 619.9056938 |
| Density | 1.023422464 |
| Diameter | 14 |
| Dipole (debye) | 1.460088401 |
| Globularity | 0.1732878137 |
| Potential energy (kcal/mol) | 148.096231 |
| angle bend energy | 53.98013226 |
| electrostatic energy | -0.178153696 |
| non-bond energy | 74.55172534 |
| out-of-plane energy | 0.3882905757 |
| solvation energy | -22.63673979 |
| bond stretch-bend energy | 1.750852637 |
| torsion energy | 5.644950823 |
| Van del Waals energy | 74.72987903 |
Three-dimensionalizing operation
| converted by | CORINA |
|---|---|
| confirmed by | canonical SMILES |
| judged as | Undefined chiral atoms |