| Entry |
B04388 |
| Name |
6,8a-Seco-6,8a-deoxy-5-oxoavermectin 'ND'1b'ND' aglycone |
| Formula |
C33H46O7 |
| Weight |
554.3244 |
| Canonical SMILES |
CC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](CC=C(C)[C@@H](O)[C@@H](C)C=CC=C(C)[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C=C[C@@H]1C |
| InChI |
1/C33H46O7/c1-19(2)30-22(5)13-14-32(40-30)17-26-16-25(39-32)12-11-21(4)29(35)20(3)9-8-10-24(7)33(37)18-28(34)23(6)15-27(33)31(36)38-26/h8-11,13-15,19-20,22,25-27,29-30,35,37H,12,16-18H2,1-7H3/b9-8+,21-11+,24-10+/t20-,22-,25+,26-,27-,29-,30+,32+,33+/m0/s1 |
|
| Formal charge |
0
|
| Weight |
554.7239866
|
| LogP(o/w) |
4.712
|
| SlogP |
5.1365
|
| LogS |
-4.26352
|
| SMR |
15.29956
|
| TPSA (A2) |
102.29
|
| Number of rings |
4
|
| Number of atoms |
86
|
| Chiral atoms |
9
|
| H-bond acceptor |
6
|
| H-bond donor |
2
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
40
|
| Number of bonds |
89
|
| Single bonds |
82
|
| Rotatable single bonds |
1
|
| Double bonds |
7
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
566
|
| ASA (A2) |
821.8795568
|
| VSA (A2) |
607.7848111
|
| Density |
0.9800777162
|
| Diameter |
13
|
| Dipole (debye) |
0.8935131026
|
| Globularity |
0.1533260104
|
| Potential energy (kcal/mol) |
82.7325531
|
| angle bend energy |
21.35986586
|
| electrostatic energy |
-3.931084153
|
| non-bond energy |
66.54359537
|
| out-of-plane energy |
0.1255748329
|
| solvation energy |
-8.760590357
|
| bond stretch-bend energy |
1.341735925
|
| torsion energy |
-18.20640031
|
| Van del Waals energy |
70.47467952
|
|
