Glycoside
GD006228
Name:
NoneFormula:
C27H23O13N2P3Cl2SSmiles:
O=c1[nH]c(=S)c(C2c3ccccc3CCc3ccccc32)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(C2c3ccccc3CCc3ccccc32)c(=S)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.36 |
| AlogP: | 0.86 | Num_rotatable_bonds: | 9 |
| MolWt: | 755.36 | 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 |
AD05171
Formula: C19H16ON2S
Smiles:
O=c1[nH]cc(C2c3ccccc3CCc3ccccc32)c(=S)[nH]1| HBA: | 3 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.16 |
| AlogP: | 3.71 | Num_rotatable_bonds: | 1 |
| MolWt: | 320.42 | Num_heavy_atoms: | 23 |
| TPSA: | 48.65 | NumAromaticRings: | 3 |
