Glycoside
GD131329
Name:
methyl 3,4,5-trihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}oxane-2-carboxylateFormula:
C38H58O11Smiles:
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C(=O)OC)CC(=O)C5(C)CCC34C)C2(C)CO)C(O)C(O)C1OAglycone:
COC(=O)C1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1Sugarmoiety:
COC(=O)C1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 6 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 3.48 | Num_rotatable_bonds: | 5 |
| MolWt: | 690.87 | Num_heavy_atoms: | 49 |
| TPSA: | 169.05 | NumAromaticRings: | 0 |
Unique Aglycone
AD49074
Formula: C31H48O5
Smiles:
COC(=O)C1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1| HBA: | 5 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 5.47 | Num_rotatable_bonds: | 2 |
| MolWt: | 500.72 | Num_heavy_atoms: | 36 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
