| Entry |
B04469 |
| Name |
Premithramycin A1 |
| Formula |
C27H28O12 |
| Weight |
544.1581 |
| Canonical SMILES |
CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)C(=O)C(=C1O)C(=O)C |
| InChI |
1/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-34H,6,8H2,1-3H3/t10-,14+,16-,17+,21-,24+,27-/m1/s1 |
|
| Formal charge |
0
|
| Weight |
544.5089865
|
| LogP(o/w) |
1.177
|
| SlogP |
0.92247
|
| LogS |
-4.3318
|
| SMR |
13.13883
|
| TPSA (A2) |
200.28
|
| Number of rings |
5
|
| Number of atoms |
67
|
| Chiral atoms |
7
|
| H-bond acceptor |
12
|
| H-bond donor |
8
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
10
|
| Heavy atoms |
39
|
| Number of bonds |
71
|
| Single bonds |
56
|
| Rotatable single bonds |
4
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
11
|
|
| Volume (A3) |
468.875
|
| ASA (A2) |
750.6406361
|
| VSA (A2) |
511.402702
|
| Density |
1.16130949
|
| Diameter |
14
|
| Dipole (debye) |
1.390985575
|
| Globularity |
0.1590294097
|
| Potential energy (kcal/mol) |
140.2426004
|
| angle bend energy |
26.82235568
|
| electrostatic energy |
-0.3840904742
|
| non-bond energy |
75.56913594
|
| out-of-plane energy |
0.007919249992
|
| solvation energy |
-32.93816357
|
| bond stretch-bend energy |
4.025729052
|
| torsion energy |
19.78727968
|
| Van del Waals energy |
75.95322642
|
|
