Glycoside
GD143526
Name:
3-{[3-(acetyloxy)-4-hydroxy-5-[(3-hydroxy-4,5-dimethyloxan-2-yl)oxy]-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a,14b-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylateFormula:
C57H92O23Smiles:
CC(=O)OC1C(OC2C(OC(=O)C34CCC(C)(C)CC3(C)C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)OC(C)C(OC2OCC(C)C(C)C2O)C1OAglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2(C)C1.CC1COC(O)C(O)C1CSugarmoiety:
CC(=O)OC1C(OC2C(O)OCC(O)C2O)OC(C)C(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.93 |
| AlogP: | -0.33 | Num_rotatable_bonds: | 12 |
| MolWt: | 1145.34 | Num_heavy_atoms: | 80 |
| TPSA: | 359.97 | NumAromaticRings: | 0 |
Unique Aglycone
AD57723
Formula: C31H50O7
Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2(C)C1| HBA: | 7 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.9 |
| AlogP: | 3.51 | Num_rotatable_bonds: | 3 |
| MolWt: | 534.73 | Num_heavy_atoms: | 38 |
| TPSA: | 138.45 | NumAromaticRings: | 0 |
AD57724
Formula: C7H14O3
Smiles:
CC1COC(O)C(O)C1C| HBA: | 3 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 146.19 | Num_heavy_atoms: | 10 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
