Glycoside
GD118364
Name:
3,4-dihydroxy-6-{[10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.0²,¹â¹.0âµ,¹â¸.0â¶,¹âµ.0â¹,¹â´]tetracos-17-en-11-yl]oxy}-5-{[3,4,5-trihydroxy-6-(methoxycarbonyl)oxan-2-yl]oxy}oxane-2-carboxylic acidFormula:
C43H62O17Smiles:
COC(=O)C1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C(=O)C=C4C6CC7(C)CC(OC7=O)C6(C)CCC45C)C3(C)CO)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OAglycone:
CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1C2Sugarmoiety:
COC(=O)C1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 7 | FractionCSP3: | 0.86 |
| AlogP: | 0.76 | Num_rotatable_bonds: | 7 |
| MolWt: | 850.95 | Num_heavy_atoms: | 60 |
| TPSA: | 265.27 | NumAromaticRings: | 0 |
Unique Aglycone
AD47319
Formula: C30H44O5
Smiles:
CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(CO)C5CCC43C)C1C2| HBA: | 5 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 4.84 | Num_rotatable_bonds: | 1 |
| MolWt: | 484.68 | Num_heavy_atoms: | 35 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
