Glycoside
GD020219
Name:
NoneFormula:
C42H43O11N7SSmiles:
CC[C@]1(OC(=O)CNC(=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(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1Aglycone:
CCC1(OC(=O)CNC(=O)C(Cc2c[nH]cn2)N=C(S)Nc2ccc(O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1Sugarmoiety:
COC1C(O)C(C)OC(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 8 |
| HBD: | 5 | FractionCSP3: | 0.36 |
| AlogP: | 2.34 | Num_rotatable_bonds: | 12 |
| MolWt: | 853.91 | Num_heavy_atoms: | 61 |
| TPSA: | 237.81 | NumAromaticRings: | 5 |
Unique Aglycone
AD13994
Formula: C35H31O7N7S
Smiles:
CCC1(OC(=O)CNC(=O)C(Cc2c[nH]cn2)N=C(S)Nc2ccc(O)cc2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1| HBA: | 14 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.23 |
| AlogP: | 3.18 | Num_rotatable_bonds: | 9 |
| MolWt: | 693.74 | Num_heavy_atoms: | 50 |
| TPSA: | 189.89 | NumAromaticRings: | 5 |
