| Entry |
B04390 |
| Name |
6,8a-Seco-6,8a-deoxy-5-oxoavermectin 'ND'1a'ND' aglycone |
| Formula |
C34H48O7 |
| Weight |
568.34 |
| 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=C(C)[C@]4(O)CC(=O)C(=C[C@H]4C(=O)O3)C)O2)C=C[C@@H]1C |
| InChI |
1/C34H48O7/c1-8-20(2)31-23(5)14-15-33(41-31)18-27-17-26(40-33)13-12-22(4)30(36)21(3)10-9-11-25(7)34(38)19-29(35)24(6)16-28(34)32(37)39-27/h9-12,14-16,20-21,23,26-28,30-31,36,38H,8,13,17-19H2,1-7H3/b10-9+,22-12+,25-11+/t20-,21-,23-,26+,27-,28-,30-,31+,33+,34+/m0/s1 |
|
| Formal charge |
0
|
| Weight |
568.7509863
|
| LogP(o/w) |
5.154
|
| SlogP |
5.5266
|
| LogS |
-4.77874
|
| SMR |
15.76126
|
| TPSA (A2) |
102.29
|
| Number of rings |
4
|
| Number of atoms |
89
|
| Chiral atoms |
10
|
| H-bond acceptor |
6
|
| H-bond donor |
2
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
41
|
| Number of bonds |
92
|
| Single bonds |
85
|
| Rotatable single bonds |
2
|
| Double bonds |
7
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
583.375
|
| ASA (A2) |
847.9881545
|
| VSA (A2) |
624.8171848
|
| Density |
0.9749320541
|
| Diameter |
14
|
| Dipole (debye) |
0.8932101898
|
| Globularity |
0.1831380885
|
| Potential energy (kcal/mol) |
83.81658844
|
| angle bend energy |
21.93104902
|
| electrostatic energy |
-3.925362666
|
| non-bond energy |
68.15466574
|
| out-of-plane energy |
0.123878504
|
| solvation energy |
-8.546500124
|
| bond stretch-bend energy |
1.364186483
|
| torsion energy |
-19.80333633
|
| Van del Waals energy |
72.08002841
|
|
