Glycoside
GD002888
Name:
NoneFormula:
C39H68O32S7Smiles:
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](COS(=O)(=O)O)[C@H](O[C@@H]6O[C@H](COS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]6OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OS(=O)(=O)O)CC[C@@]4(C)[C@H]3CC[C@@]12CAglycone:
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.COS(=O)(=O)O.COS(=O)(=O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)OSugarmoiety:
OC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 32 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | 1.91 | Num_rotatable_bonds: | 25 |
| MolWt: | 1273.41 | Num_heavy_atoms: | 78 |
| TPSA: | 482.12 | NumAromaticRings: | 0 |
Unique Aglycone
AD00034
Formula: H2O4S
Smiles:
O=S(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.65 | Num_rotatable_bonds: | 0 |
| MolWt: | 98.08 | Num_heavy_atoms: | 5 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
AD00053
Formula: CH4O4S
Smiles:
COS(=O)(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.56 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.11 | Num_heavy_atoms: | 6 |
| TPSA: | 63.6 | NumAromaticRings: | 0 |
AD02694
Formula: C27H48O
Smiles:
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 7.47 | Num_rotatable_bonds: | 5 |
| MolWt: | 388.68 | Num_heavy_atoms: | 28 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
