Glycoside
GD150736
Name:
methyl 3,4-dihydroxy-6-({2-hydroxy-9a,11a-dimethyl-3-oxo-1-[4-oxo-5-(propan-2-yl)hept-5-en-2-yl]-3H,3aH,3bH,4H,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl}oxy)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylateFormula:
C42H64O15Smiles:
CC=C(C(=O)CC(C)C1=C(O)C(=O)C2C3CCC4CC(OC5OC(C(=O)OC)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)CAglycone:
CC=C(C(=O)CC(C)C1=C(O)C(=O)C2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)CSugarmoiety:
COC(=O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 6 |
| HBD: | 7 | FractionCSP3: | 0.83 |
| AlogP: | 2.02 | Num_rotatable_bonds: | 11 |
| MolWt: | 808.96 | Num_heavy_atoms: | 57 |
| TPSA: | 238.97 | NumAromaticRings: | 0 |
Unique Aglycone
AD55109
Formula: C29H44O4
Smiles:
CC=C(C(=O)CC(C)C1=C(O)C(=O)C2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C| HBA: | 4 | RingCount: | 4 |
| HBD: | 2 | FractionCSP3: | 0.79 |
| AlogP: | 6.19 | Num_rotatable_bonds: | 5 |
| MolWt: | 456.67 | Num_heavy_atoms: | 33 |
| TPSA: | 74.6 | NumAromaticRings: | 0 |
