Glycoside
GD024578
Name:
NoneFormula:
C45H49O11N7SSmiles:
CC[C@]1(OC(=O)[C@H](NC(=O)[C@H](Cc2c[nH]cn2)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(Cc2c[nH]cn2)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: | 18 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.4 |
| AlogP: | 3.36 | Num_rotatable_bonds: | 13 |
| MolWt: | 895.99 | Num_heavy_atoms: | 64 |
| TPSA: | 237.81 | NumAromaticRings: | 5 |
Unique Aglycone
AD03464
Formula: C38H37O7N7S
Smiles:
CCC1(OC(=O)C(NC(=O)C(Cc2c[nH]cn2)N=C(S)Nc2ccc(O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1| HBA: | 14 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.29 |
| AlogP: | 4.21 | Num_rotatable_bonds: | 10 |
| MolWt: | 735.82 | Num_heavy_atoms: | 53 |
| TPSA: | 189.89 | NumAromaticRings: | 5 |
