| Entry |
B04488 |
| Name |
100-1 |
| Formula |
C31H34O10 |
| Weight |
566.2152 |
| Canonical SMILES |
C[C@@H]1O[C@H](CC[C@@H]1O)O[C@@H]2C[C@@H](O[C@H](C)[C@H]2O)c3ccc4C(=O)c5c(ccc6C[C@@](C)(O)CC(=O)c65)C(=O)c4c3O |
| InChI |
1/C31H34O10/c1-13-19(32)8-9-23(40-13)41-22-10-21(39-14(2)27(22)34)16-6-7-18-26(28(16)35)30(37)17-5-4-15-11-31(3,38)12-20(33)24(15)25(17)29(18)36/h4-7,13-14,19,21-23,27,32,34-35,38H,8-12H2,1-3H3/t13-,14+,19-,21+,22+,23-,27+,31+/m0/s1 |
|
| Formal charge |
0
|
| Weight |
566.602986
|
| LogP(o/w) |
2.971
|
| SlogP |
2.62487
|
| LogS |
-5.45296
|
| SMR |
14.31607
|
| TPSA (A2) |
159.82
|
| Number of rings |
6
|
| Number of atoms |
75
|
| Chiral atoms |
8
|
| H-bond acceptor |
10
|
| H-bond donor |
4
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
12
|
| Heavy atoms |
41
|
| Number of bonds |
80
|
| Single bonds |
65
|
| Rotatable single bonds |
3
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
12
|
|
| Volume (A3) |
518.25
|
| ASA (A2) |
843.1022757
|
| VSA (A2) |
556.2322232
|
| Density |
1.093300505
|
| Diameter |
19
|
| Dipole (debye) |
1.105173884
|
| Globularity |
0.05412560214
|
| Potential energy (kcal/mol) |
154.0098268
|
| angle bend energy |
26.3719267
|
| electrostatic energy |
1.474695525
|
| non-bond energy |
76.78325647
|
| out-of-plane energy |
0.08811732457
|
| solvation energy |
-21.71208378
|
| bond stretch-bend energy |
7.260434604
|
| torsion energy |
23.95327807
|
| Van del Waals energy |
75.30856095
|
|
