Glycoside
GD119092
Name:
{[3,4,5-tris(benzoyloxy)-6-({[hydroxy({[3,4,5-tris(benzoyloxy)-6-({[hydroxy({[3,4,5-tris(benzoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy}methyl)oxan-2-yl]oxy})phosphoryl]oxy}methyl)oxan-2-yl]oxy}phosphonic acidFormula:
C81H71O34P3Smiles:
O=C(OC1C(COP(=O)(O)OC2OC(COP(=O)(O)OC3OC(CO)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)OC(OP(=O)(O)O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1Aglycone:
COP(=O)(O)O.COP(=O)(O)O.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1O.OC1OC(O)C(O)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 34 | RingCount: | 12 |
| HBD: | 5 | FractionCSP3: | 0.22 |
| AlogP: | 9.56 | Num_rotatable_bonds: | 31 |
| MolWt: | 1681.35 | Num_heavy_atoms: | 118 |
| TPSA: | 462.9 | NumAromaticRings: | 9 |
Unique Aglycone
AD00002
Formula: C7H6O2
Smiles:
O=C(O)c1ccccc1| HBA: | 2 | RingCount: | 1 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | 1.38 | Num_rotatable_bonds: | 1 |
| MolWt: | 122.12 | Num_heavy_atoms: | 9 |
| TPSA: | 37.3 | NumAromaticRings: | 1 |
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00079
Formula: CH5O4P
Smiles:
COP(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.02 | Num_heavy_atoms: | 6 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
