Glycoside
GD017415
Name:
NoneFormula:
C50H70O14N12SSmiles:
CC(=O)c1ccc2c(ccc3nc4c(NCCCNC(=O)NCCSC[C@@H]5O[C@H](O[C@H]6[C@H](O[C@@H]7O[C@H](CN)[C@H](O)[C@H](O)[C@H]7N)[C@@H](N)C[C@@H](N)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5OC(CN)[C@H](O)[C@H](O)[C@H]5N)nc5ccccc5c4nc32)c1Aglycone:
CSCCNC(=O)NCCCNc1nc2ccccc2c2nc3c(ccc4cc(C(C)=O)ccc43)nc12.NC1CC(N)C(O)C(O)C1OSugarmoiety:
NCC1OC(O)C(N)C(O)C1O.NCC1OC(OC2C(O)OC(O)C2O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 9 |
| HBD: | 21 | FractionCSP3: | 0.58 |
| AlogP: | -3.35 | Num_rotatable_bonds: | 19 |
| MolWt: | 1095.25 | Num_heavy_atoms: | 77 |
| TPSA: | 441.78 | NumAromaticRings: | 5 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD12427
Formula: C28H28O2N6S
Smiles:
CSCCNC(=O)NCCCNc1nc2ccccc2c2nc3c(ccc4cc(C(C)=O)ccc43)nc12| HBA: | 8 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.25 |
| AlogP: | 5.15 | Num_rotatable_bonds: | 9 |
| MolWt: | 512.64 | Num_heavy_atoms: | 37 |
| TPSA: | 108.9 | NumAromaticRings: | 5 |
