Glycoside
GD002043
Name:
NoneFormula:
C33H51O19N3S3Smiles:
CO[C@@H]1[C@H](COS(=O)(=O)[O-])O[C@H](O[C@@H]2[C@H](C(=O)[O-])O[C@H](OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CNc3cccc(NC(=O)CCCCC4CCSS4)c3)[C@H](O)[C@H]2O)[C@H](N)[C@H]1OAglycone:
CNc1cccc(NC(=O)CCCCC2CCSS2)c1.COS(=O)(=O)[O-]Sugarmoiety:
COC1C(O)OC(OC2C(C(=O)O)OC(OCC(O)C(O)C(O)C(O)O)C(O)C2O)C(N)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.76 |
| AlogP: | -4.3 | Num_rotatable_bonds: | 22 |
| MolWt: | 889.97 | Num_heavy_atoms: | 58 |
| TPSA: | 361.47 | NumAromaticRings: | 1 |
Unique Aglycone
AD00052
Formula: C15H22ON2S2
Smiles:
CNc1cccc(NC(=O)CCCCC2CCSS2)c1| HBA: | 3 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.53 |
| AlogP: | 4.38 | Num_rotatable_bonds: | 7 |
| MolWt: | 310.49 | Num_heavy_atoms: | 20 |
| TPSA: | 41.13 | NumAromaticRings: | 1 |
AD00581
Formula: CH3O4S
Smiles:
COS(=O)(=O)[O-]| HBA: | 4 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -0.91 | Num_rotatable_bonds: | 1 |
| MolWt: | 111.1 | Num_heavy_atoms: | 6 |
| TPSA: | 66.43 | NumAromaticRings: | 0 |
