Glycoside
GD125616
Name:
6-{[1-(3,7-dihydroxy-6-methylheptan-2-yl)-2-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-3,4-dihydroxy-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acidFormula:
C39H64O14Smiles:
CC(CO)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(OC5OC(C(=O)O)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)CCC4(C)C3CCC21CAglycone:
CC(CO)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21CSugarmoiety:
CC1OC(OC2C(O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.92 |
| AlogP: | 1.07 | Num_rotatable_bonds: | 11 |
| MolWt: | 756.93 | Num_heavy_atoms: | 53 |
| TPSA: | 236.06 | NumAromaticRings: | 0 |
Unique Aglycone
AD14263
Formula: C27H46O4
Smiles:
CC(CO)CCC(O)C(C)C1C(O)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C| HBA: | 4 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.93 |
| AlogP: | 4.3 | Num_rotatable_bonds: | 6 |
| MolWt: | 434.66 | Num_heavy_atoms: | 31 |
| TPSA: | 80.92 | NumAromaticRings: | 0 |
