Glycoside
GD010131
Name:
NoneFormula:
C48H66O17N2S3Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS[C@@H]3O[C@H](CO)[C@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](COCc6ccc7ccccc7c6)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)cccc12Aglycone:
CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS)cccc12.COCc1ccc2ccccc2c1Sugarmoiety:
OCC1OC(O)C(O)C(O)C1OC1OC(CO)C(OC2OC(O)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.58 |
| AlogP: | 0.65 | Num_rotatable_bonds: | 23 |
| MolWt: | 1039.25 | Num_heavy_atoms: | 70 |
| TPSA: | 286.86 | NumAromaticRings: | 4 |
Unique Aglycone
AD01842
Formula: C12H12O
Smiles:
COCc1ccc2ccccc2c1| HBA: | 1 | RingCount: | 2 |
| HBD: | 0 | FractionCSP3: | 0.17 |
| AlogP: | 2.99 | Num_rotatable_bonds: | 2 |
| MolWt: | 172.23 | Num_heavy_atoms: | 13 |
| TPSA: | 9.23 | NumAromaticRings: | 2 |
AD02590
Formula: C19H28O2N2S3
Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCSCCCCCS)cccc12| HBA: | 4 | RingCount: | 2 |
| HBD: | 1 | FractionCSP3: | 0.47 |
| AlogP: | 4.02 | Num_rotatable_bonds: | 11 |
| MolWt: | 412.65 | Num_heavy_atoms: | 26 |
| TPSA: | 49.41 | NumAromaticRings: | 2 |
