Glycoside
GD017290
Name:
NoneFormula:
C27H23O13N2P3Cl4SSmiles:
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: | 7 | FractionCSP3: | 0.3 |
| AlogP: | 4.6 | Num_rotatable_bonds: | 11 |
| MolWt: | 802.24 | Num_heavy_atoms: | 46 |
| TPSA: | 238.07 | NumAromaticRings: | 3 |
Unique Aglycone
AD00072
Formula: C4H7O9P3Cl2
Smiles:
COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 1.0 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 5 |
| MolWt: | 338.9 | Num_heavy_atoms: | 16 |
| TPSA: | 150.59 | 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 |
