Glycoside
GD117320
Name:
2-[(2-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-1-(3,6-dihydroxy-6-methylheptan-2-yl)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triolFormula:
C38H64O14Smiles:
CC(C(O)CCC(C)(C)O)C1C(OC2OCC(O)(CO)C2O)CC2C3CC=C4CC(O)CC(OC5OC(CO)C(O)C(O)C5O)C4(C)C3CCC21CAglycone:
CC(C(O)CCC(C)(C)O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21CSugarmoiety:
OCC1(O)COC(O)C1O.OCC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.95 |
| AlogP: | -0.29 | Num_rotatable_bonds: | 11 |
| MolWt: | 744.92 | Num_heavy_atoms: | 52 |
| TPSA: | 239.22 | NumAromaticRings: | 0 |
Unique Aglycone
AD46760
Formula: C27H46O5
Smiles:
CC(C(O)CCC(C)(C)O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3CCC21C| HBA: | 5 | RingCount: | 4 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 5 |
| MolWt: | 450.66 | Num_heavy_atoms: | 32 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
