Glycoside
GD154896
Name:
{1-[7-({3-[(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy]-4,5-dihydroxyoxan-2-yl}oxy)-5-(propan-2-yl)hept-5-en-2-yl]-3,3b,6,7-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxidanesulfonic acidFormula:
C40H68O17SSmiles:
COC1C(OC2C(OCC=C(CCC(C)C3CC(O)C4C3(C)CCC3C5(C)CCC(O)C(O)C5C(OS(=O)(=O)O)CC34O)C(C)C)OCC(O)C2O)OCC(O)C1OAglycone:
CC(C)C(=CCO)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(OS(=O)(=O)O)CC12OSugarmoiety:
COC1C(OC2C(O)OCC(O)C2O)OCC(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.95 |
| AlogP: | 0.43 | Num_rotatable_bonds: | 13 |
| MolWt: | 853.03 | Num_heavy_atoms: | 58 |
| TPSA: | 271.59 | NumAromaticRings: | 0 |
Unique Aglycone
AD61482
Formula: C29H50O9S
Smiles:
CC(C)C(=CCO)CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C(O)C3C(OS(=O)(=O)O)CC12O| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.93 |
| AlogP: | 2.85 | Num_rotatable_bonds: | 8 |
| MolWt: | 574.78 | Num_heavy_atoms: | 39 |
| TPSA: | 164.75 | NumAromaticRings: | 0 |
