Glycoside
GD147157
Name:
(6-{[1-(5-ethyl-6-methylhepta-3,6-dien-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}-3,4,5-trihydroxyoxan-2-yl)methyl heptadecanoateFormula:
C52H88O7Smiles:
C=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(OC5OC(COC(=O)CCCCCCCCCCCCCCCC)C(O)C(O)C5O)CCC4(C)C3CCC12C)CCAglycone:
C=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)CC.CCCCCCCCCCCCCCCCC(=O)OCSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.87 |
| AlogP: | 11.97 | Num_rotatable_bonds: | 24 |
| MolWt: | 825.27 | Num_heavy_atoms: | 59 |
| TPSA: | 105.45 | NumAromaticRings: | 0 |
Unique Aglycone
AD13443
Formula: C29H46O
Smiles:
C=C(C)C(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)CC| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.79 |
| AlogP: | 7.72 | Num_rotatable_bonds: | 5 |
| MolWt: | 410.69 | Num_heavy_atoms: | 30 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
AD17521
Formula: C18H36O2
Smiles:
CCCCCCCCCCCCCCCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.94 |
| AlogP: | 6.03 | Num_rotatable_bonds: | 15 |
| MolWt: | 284.48 | Num_heavy_atoms: | 20 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
