Glycoside
GD028870
Name:
NoneFormula:
C27H19O13N2P3Cl4SSmiles:
O=c1[nH]c(=S)c(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-])[C@H](O)[C@H]1OAglycone:
COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-].O=c1[nH]cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=S)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.3 |
| AlogP: | 2.07 | Num_rotatable_bonds: | 11 |
| MolWt: | 798.21 | Num_heavy_atoms: | 46 |
| TPSA: | 249.39 | NumAromaticRings: | 3 |
Unique Aglycone
AD05170
Formula: C4H3O9P3Cl2
Smiles:
COP(=O)([O-])OP(=O)([O-])C(Cl)(Cl)P(=O)([O-])[O-]| HBA: | 9 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 1.0 |
| AlogP: | -1.33 | Num_rotatable_bonds: | 5 |
| MolWt: | 334.87 | Num_heavy_atoms: | 16 |
| TPSA: | 161.91 | NumAromaticRings: | 0 |
AD12352
Formula: C19H12ON2Cl2S
Smiles:
O=c1[nH]cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)c(=S)[nH]1| HBA: | 3 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.06 |
| AlogP: | 4.92 | Num_rotatable_bonds: | 3 |
| MolWt: | 363.27 | Num_heavy_atoms: | 23 |
| TPSA: | 48.65 | NumAromaticRings: | 3 |
