Glycoside
GD128612
Name:
(3,4-dihydroxy-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,â¹.0â´,â¸.0¹³,¹â¸]icosane]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)methyl hexadecanoateFormula:
C55H94O14Smiles:
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C4CC4OC5(CCC(C)CO5)C(C)C43)C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OAglycone:
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C.CCCCCCCCCCCCCCCC(=O)OCSugarmoiety:
OCC1OC(OC2C(O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 6 | FractionCSP3: | 0.98 |
| AlogP: | 7.47 | Num_rotatable_bonds: | 21 |
| MolWt: | 979.34 | Num_heavy_atoms: | 69 |
| TPSA: | 203.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD01572
Formula: C27H44O3
Smiles:
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C| HBA: | 3 | RingCount: | 6 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 5.79 | Num_rotatable_bonds: | 0 |
| MolWt: | 416.65 | Num_heavy_atoms: | 30 |
| TPSA: | 38.69 | NumAromaticRings: | 0 |
AD03475
Formula: C17H34O2
Smiles:
CCCCCCCCCCCCCCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.94 |
| AlogP: | 5.64 | Num_rotatable_bonds: | 14 |
| MolWt: | 270.46 | Num_heavy_atoms: | 19 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
