Glycoside
GD143027
Name:
1-{1,3a,3b,5a-tetrahydroxy-7-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-9a,11a-dimethyl-11-[(3-phenylprop-2-enoyl)oxy]-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}ethyl benzoateFormula:
C44H56O12Smiles:
COC1CC(OC2CCC3(C)C4CC(OC(=O)C=Cc5ccccc5)C5(C)C(O)(C(C)OC(=O)c6ccccc6)CCC5(O)C4(O)C=CC3(O)C2)OC(C)C1OAglycone:
CC(OC(=O)c1ccccc1)C1(O)CCC2(O)C3(O)C=CC4(O)CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12CSugarmoiety:
COC1CC(O)OC(C)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 7 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | 4.26 | Num_rotatable_bonds: | 9 |
| MolWt: | 776.92 | Num_heavy_atoms: | 56 |
| TPSA: | 181.44 | NumAromaticRings: | 2 |
Unique Aglycone
AD45686
Formula: C37H44O9
Smiles:
CC(OC(=O)c1ccccc1)C1(O)CCC2(O)C3(O)C=CC4(O)CC(O)CCC4(C)C3CC(OC(=O)C=Cc3ccccc3)C12C| HBA: | 9 | RingCount: | 6 |
| HBD: | 5 | FractionCSP3: | 0.51 |
| AlogP: | 3.72 | Num_rotatable_bonds: | 6 |
| MolWt: | 632.75 | Num_heavy_atoms: | 46 |
| TPSA: | 153.75 | NumAromaticRings: | 2 |
