Glycoside
GD130302
Name:
{[3,4,5-trihydroxy-6-({7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-1-(1-hydroxyethyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl}oxy)oxan-2-yl]methoxy}sulfonic acidFormula:
C34H56O14SSmiles:
COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C4CC(OC4OC(COS(=O)(=O)O)C(O)C(O)C4O)C3C(C)O)C2)OC(C)C1OAglycone:
CC(O)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C.COS(=O)(=O)OSugarmoiety:
COC1CC(O)OC(C)C1O.OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.94 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 9 |
| MolWt: | 720.88 | Num_heavy_atoms: | 49 |
| TPSA: | 210.9 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD46948
Formula: C21H34O3
Smiles:
CC(O)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 3 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 3.28 | Num_rotatable_bonds: | 1 |
| MolWt: | 334.5 | Num_heavy_atoms: | 24 |
| TPSA: | 60.69 | NumAromaticRings: | 0 |
