Glycoside
GD119459
Name:
[(6-{2,3,3b,5-tetrahydroxy-9a,11a-dimethyl-7-[(3,4,5-trihydroxyoxan-2-yl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-2-methylhept-4-en-3-yl)oxy]sulfonic acidFormula:
C32H52O13SSmiles:
CC(C)C(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)C=C3C(O)CC12O)OS(=O)(=O)OAglycone:
CC(C)C(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)C=C3C(O)CC12O)OS(=O)(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 5 |
| HBD: | 8 | FractionCSP3: | 0.88 |
| AlogP: | 0.45 | Num_rotatable_bonds: | 8 |
| MolWt: | 676.82 | Num_heavy_atoms: | 46 |
| TPSA: | 223.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD47864
Formula: C27H44O9S
Smiles:
CC(C)C(C=CC(C)C1C(O)C(O)C2C1(C)CCC1C3(C)CCC(O)C=C3C(O)CC12O)OS(=O)(=O)O| HBA: | 9 | RingCount: | 4 |
| HBD: | 6 | FractionCSP3: | 0.85 |
| AlogP: | 1.99 | Num_rotatable_bonds: | 6 |
| MolWt: | 544.71 | Num_heavy_atoms: | 37 |
| TPSA: | 164.75 | NumAromaticRings: | 0 |
