| Entry |
B04493 |
| Name |
Urdamycinone F |
| Formula |
C25H28O11 |
| Weight |
504.1632 |
| Canonical SMILES |
C[C@H]1O[C@H](C[C@@H](O)[C@@H]1O)c2ccc3C(=O)C4=C([C@H](O)C[C@]5(O)C[C@@](C)(O)CC(=O)[C@]45O)C(=O)c3c2O |
| InChI |
1/C25H28O11/c1-9-19(29)12(26)5-14(36-9)10-3-4-11-16(20(10)30)22(32)17-13(27)6-24(34)8-23(2,33)7-15(28)25(24,35)18(17)21(11)31/h3-4,9,12-14,19,26-27,29-30,33-35H,5-8H2,1-2H3/t9-,12-,13-,14-,19-,23+,24+,25+/m1/s1 |
|
| Formal charge |
0
|
| Weight |
504.4879875
|
| LogP(o/w) |
-1.009
|
| SlogP |
-0.9243
|
| LogS |
-3.12707
|
| SMR |
11.92116
|
| TPSA (A2) |
202.05
|
| Number of rings |
5
|
| Number of atoms |
64
|
| Chiral atoms |
8
|
| H-bond acceptor |
11
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
6
|
| Heavy atoms |
36
|
| Number of bonds |
68
|
| Single bonds |
58
|
| Rotatable single bonds |
1
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
6
|
|
| Volume (A3) |
434.125
|
| ASA (A2) |
698.7779109
|
| VSA (A2) |
463.2636098
|
| Density |
1.162080018
|
| Diameter |
15
|
| Dipole (debye) |
0.802178688
|
| Globularity |
0.07257823382
|
| Potential energy (kcal/mol) |
125.8851161
|
| angle bend energy |
21.38932163
|
| electrostatic energy |
-2.09353278
|
| non-bond energy |
67.26794156
|
| out-of-plane energy |
0.02503061642
|
| solvation energy |
-18.12397097
|
| bond stretch-bend energy |
4.605697846
|
| torsion energy |
17.21955927
|
| Van del Waals energy |
69.36147434
|
|
