Glycoside
GD017840
Name:
NoneFormula:
C45H54O11N6SSmiles:
CC[C@]1(OC(=O)[C@H](NC(=O)[C@H](CCCCN)N=C(S)Nc2ccc(O[C@@H]3O[C@H](C)[C@H](O)[C@H](OC)[C@H]3O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1Aglycone:
CCC1(OC(=O)C(NC(=O)C(CCCCN)N=C(S)Nc2ccc(O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1Sugarmoiety:
COC1C(O)C(C)OC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 7 |
| HBD: | 6 | FractionCSP3: | 0.47 |
| AlogP: | 3.53 | Num_rotatable_bonds: | 15 |
| MolWt: | 887.02 | Num_heavy_atoms: | 63 |
| TPSA: | 235.15 | NumAromaticRings: | 4 |
Unique Aglycone
AD12686
Formula: C38H42O7N6S
Smiles:
CCC1(OC(=O)C(NC(=O)C(CCCCN)N=C(S)Nc2ccc(O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1| HBA: | 13 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.37 |
| AlogP: | 4.37 | Num_rotatable_bonds: | 12 |
| MolWt: | 726.86 | Num_heavy_atoms: | 52 |
| TPSA: | 187.23 | NumAromaticRings: | 4 |
