Glycoside
GD000901
Name:
NoneFormula:
C45H54O11N8SSmiles:
CC[C@]1(OC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)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(CCCN=C(N)N)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: | 19 | RingCount: | 7 |
| HBD: | 8 | FractionCSP3: | 0.44 |
| AlogP: | 2.45 | Num_rotatable_bonds: | 15 |
| MolWt: | 915.04 | Num_heavy_atoms: | 65 |
| TPSA: | 273.53 | NumAromaticRings: | 4 |
Unique Aglycone
AD00945
Formula: C38H42O7N8S
Smiles:
CCC1(OC(=O)C(NC(=O)C(CCCN=C(N)N)N=C(S)Nc2ccc(O)cc2)C(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1| HBA: | 15 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.34 |
| AlogP: | 3.3 | Num_rotatable_bonds: | 12 |
| MolWt: | 754.87 | Num_heavy_atoms: | 54 |
| TPSA: | 225.61 | NumAromaticRings: | 4 |
