Glycoside
GD116681
Name:
[3-(acetyloxy)-6-{[1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-7,8-dihydroxy-3a,6,6,9b,11a-pentamethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]methyl acetateFormula:
C40H60O14Smiles:
CC(=O)OCC1OC(OC2CC3(C)C4CC=C5C(CC(O)C(O)C5(C)C)C4(C)C(=O)CC3(C)C2C(C)(O)C(=O)C=CC(C)(C)O)C(O)C(O)C1OC(C)=OAglycone:
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C.COC(C)=OSugarmoiety:
CC(=O)OC1C(O)OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 5 |
| HBD: | 6 | FractionCSP3: | 0.8 |
| AlogP: | 1.69 | Num_rotatable_bonds: | 9 |
| MolWt: | 764.91 | Num_heavy_atoms: | 54 |
| TPSA: | 226.58 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD46380
Formula: C30H46O7
Smiles:
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C| HBA: | 7 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.8 |
| AlogP: | 2.72 | Num_rotatable_bonds: | 4 |
| MolWt: | 518.69 | Num_heavy_atoms: | 37 |
| TPSA: | 135.29 | NumAromaticRings: | 0 |
