Glycoside
GD125354
Name:
[(6-{3,3b,5-trihydroxy-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-methylheptan-3-yl)oxy]sulfonic acidFormula:
C32H54O12SSmiles:
CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(OC4OCC(O)C(O)C4O)C=C3C(O)CC12O)OS(=O)(=O)OAglycone:
CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C=C3C(O)CC12O)OS(=O)(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.94 |
| AlogP: | 1.71 | Num_rotatable_bonds: | 9 |
| MolWt: | 662.84 | Num_heavy_atoms: | 45 |
| TPSA: | 203.44 | NumAromaticRings: | 0 |
Unique Aglycone
AD50694
Formula: C27H46O8S
Smiles:
CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)C=C3C(O)CC12O)OS(=O)(=O)O| HBA: | 8 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 3.24 | Num_rotatable_bonds: | 7 |
| MolWt: | 530.72 | Num_heavy_atoms: | 36 |
| TPSA: | 144.52 | NumAromaticRings: | 0 |
