Glycoside
GD140922
Name:
3-{[2-({15-[4-(acetyloxy)-4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-13-hydroxy-7,7,12,16-tetramethyl-14-oxopentacyclo[9.7.0.0¹,³.0³,â¸.0¹²,¹â¶]octadecan-6-yl}oxy)-4,5-dihydroxyoxan-3-yl]oxy}-3-oxopropanoic acidFormula:
C40H60O13Smiles:
CC(=O)OC(CC(C)C1C(=O)C(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5OC(=O)CC(=O)O)CCC45CC35CCC12C)C1OC1(C)CAglycone:
CC(=O)OC(CC(C)C1C(=O)C(O)C2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C1OC1(C)C.O=C(O)CC(=O)OSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 7 |
| HBD: | 4 | FractionCSP3: | 0.9 |
| AlogP: | 3.56 | Num_rotatable_bonds: | 10 |
| MolWt: | 748.91 | Num_heavy_atoms: | 53 |
| TPSA: | 198.65 | NumAromaticRings: | 0 |
Unique Aglycone
AD12638
Formula: C32H50O6
Smiles:
CC(=O)OC(CC(C)C1C(=O)C(O)C2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C)C1OC1(C)C| HBA: | 6 | RingCount: | 6 |
| HBD: | 2 | FractionCSP3: | 0.94 |
| AlogP: | 5.07 | Num_rotatable_bonds: | 5 |
| MolWt: | 530.75 | Num_heavy_atoms: | 38 |
| TPSA: | 96.36 | NumAromaticRings: | 0 |
AD13454
Formula: C3H4O4
Smiles:
O=C(O)CC(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.33 |
| AlogP: | -0.45 | Num_rotatable_bonds: | 2 |
| MolWt: | 104.06 | Num_heavy_atoms: | 7 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
