Glycoside
GD120302
Name:
2-[(2,3-dihydroxypropoxy)methyl]-6-{[1-(5-ethyl-6-methylheptan-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}oxane-3,4,5-triolFormula:
C38H66O8Smiles:
CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(COCC(O)CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)CAglycone:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.COCC(O)COSugarmoiety:
OC(O)O.OCOCC(O)COOther Identifiers
Properties
| HBA: | 8 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.95 |
| AlogP: | 5.23 | Num_rotatable_bonds: | 13 |
| MolWt: | 650.94 | Num_heavy_atoms: | 46 |
| TPSA: | 128.84 | NumAromaticRings: | 0 |
Unique Aglycone
AD00404
Formula: C4H10O3
Smiles:
COCC(O)CO| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -1.01 | Num_rotatable_bonds: | 3 |
| MolWt: | 106.12 | Num_heavy_atoms: | 7 |
| TPSA: | 49.69 | NumAromaticRings: | 0 |
AD01460
Formula: C29H50O
Smiles:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.93 |
| AlogP: | 8.02 | Num_rotatable_bonds: | 6 |
| MolWt: | 414.72 | Num_heavy_atoms: | 30 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
