Glycoside
GD023028
Name:
NoneFormula:
C40H64O7N6SSmiles:
CC[C@H](C)[C@H](C=CC(=O)NC[C@@H]1O[C@H](C(=O)N[C@H](Cc2ccccc2)C2=NCCS2)[C@H](OC)[C@H]1OC)N(C)C(=O)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)CAglycone:
CCC(C)C(C=CC(=O)NC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C.O=CNC(Cc1ccccc1)C1=NCCS1Sugarmoiety:
COC1C(O)OC(O)C1OCOther Identifiers
Properties
| HBA: | 13 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.68 |
| AlogP: | 2.93 | Num_rotatable_bonds: | 20 |
| MolWt: | 773.05 | Num_heavy_atoms: | 54 |
| TPSA: | 150.9 | NumAromaticRings: | 1 |
Unique Aglycone
AD15536
Formula: C22H42O3N4
Smiles:
CCC(C)C(C=CC(=O)NC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.77 |
| AlogP: | 1.89 | Num_rotatable_bonds: | 11 |
| MolWt: | 410.6 | Num_heavy_atoms: | 29 |
| TPSA: | 81.75 | NumAromaticRings: | 0 |
AD15537
Formula: C12H14ON2S
Smiles:
O=CNC(Cc1ccccc1)C1=NCCS1| HBA: | 3 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.33 |
| AlogP: | 1.49 | Num_rotatable_bonds: | 5 |
| MolWt: | 234.32 | Num_heavy_atoms: | 16 |
| TPSA: | 41.46 | NumAromaticRings: | 1 |
