| Entry |
B04506 |
| Name |
Rhodomycin D |
| Formula |
C28H31NO11 |
| Weight |
557.1897 |
| Canonical SMILES |
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4c(O)c3[C@H]1C(=O)OC |
| InChI |
1/C28H31NO11/c1-4-28(37)9-14(40-15-8-12(29)22(31)10(2)39-15)17-18(21(28)27(36)38-3)26(35)19-20(25(17)34)24(33)16-11(23(19)32)6-5-7-13(16)30/h5-7,10,12,14-15,21-22,30-31,34-35,37H,4,8-9,29H2,1-3H3/t10-,12-,14-,15-,21-,22+,28+/m0/s1 |
|
| Formal charge |
0
|
| Weight |
557.5519865
|
| LogP(o/w) |
1.963
|
| SlogP |
1.3565
|
| LogS |
-4.10017
|
| SMR |
13.62294
|
| TPSA (A2) |
206.07
|
| Number of rings |
5
|
| Number of atoms |
71
|
| Chiral atoms |
7
|
| H-bond acceptor |
11
|
| H-bond donor |
6
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
12
|
| Heavy atoms |
40
|
| Number of bonds |
75
|
| Single bonds |
60
|
| Rotatable single bonds |
4
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
12
|
|
| Volume (A3) |
491.125
|
| ASA (A2) |
746.4665601
|
| VSA (A2) |
520.9743641
|
| Density |
1.135254746
|
| Diameter |
14
|
| Dipole (debye) |
1.435108616
|
| Globularity |
0.2527977927
|
| Potential energy (kcal/mol) |
136.4472973
|
| angle bend energy |
26.20918537
|
| electrostatic energy |
-14.45355097
|
| non-bond energy |
74.387278
|
| out-of-plane energy |
0.001474271502
|
| solvation energy |
-33.42816765
|
| bond stretch-bend energy |
7.325567368
|
| torsion energy |
6.683369574
|
| Van del Waals energy |
88.84082897
|
|
