Glycoside
GD017009
Name:
1-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-oneFormula:
C36H54O11Smiles:
CC(C)(O)C=CC(=O)[C@@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@@]3(C)CC[C@]12CAglycone:
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)CCC12CSugarmoiety:
OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 11 | RingCount: | 5 |
| HBD: | 7 | FractionCSP3: | 0.78 |
| AlogP: | 1.7 | Num_rotatable_bonds: | 7 |
| MolWt: | 662.82 | Num_heavy_atoms: | 47 |
| TPSA: | 194.21 | NumAromaticRings: | 0 |
Unique Aglycone
AD12185
Formula: C30H44O6
Smiles:
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)CCC12C| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.73 |
| AlogP: | 4.44 | Num_rotatable_bonds: | 4 |
| MolWt: | 500.68 | Num_heavy_atoms: | 36 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
