Glycoside
GD135116
Name:
4,5-dihydroxy-6-{[1-(5-methoxy-5-oxopentan-2-yl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acidFormula:
C37H58O13Smiles:
COC(=O)CCC(C)C1CCC2C3CC=C4CC(OC5OC(C(=O)O)C(OC6OC(C)C(O)C(O)C6O)C(O)C5O)CCC4(C)C3CCC12CAglycone:
COC(=O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12CSugarmoiety:
CC1OC(OC2C(C(=O)O)OC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 13 | RingCount: | 6 |
| HBD: | 6 | FractionCSP3: | 0.89 |
| AlogP: | 2.28 | Num_rotatable_bonds: | 9 |
| MolWt: | 710.86 | Num_heavy_atoms: | 50 |
| TPSA: | 201.67 | NumAromaticRings: | 0 |
Unique Aglycone
AD54646
Formula: C25H40O3
Smiles:
COC(=O)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C| HBA: | 3 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.88 |
| AlogP: | 5.52 | Num_rotatable_bonds: | 4 |
| MolWt: | 388.59 | Num_heavy_atoms: | 28 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
