Glycoside
GD142493
Name:
4-oxotridecyl 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}-4,5-dihydroxy-3-(octadeca-9,12,15-trienoyloxy)oxane-2-carboxylateFormula:
C66H110O9Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)OC1C(C(=O)OCCCC(=O)CCCCCCCCC)OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C1OAglycone:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.CCC=CCC=CCC=CCCCCCCCC(=O)O.CCCCCCCCCC(=O)CCCOC=OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 9 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.83 |
| AlogP: | 16.03 | Num_rotatable_bonds: | 35 |
| MolWt: | 1047.6 | Num_heavy_atoms: | 75 |
| TPSA: | 128.59 | NumAromaticRings: | 0 |
Unique Aglycone
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 |
AD20551
Formula: C18H30O2
Smiles:
CCC=CCC=CCC=CCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.61 |
| AlogP: | 5.66 | Num_rotatable_bonds: | 13 |
| MolWt: | 278.44 | Num_heavy_atoms: | 20 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD57337
Formula: C14H26O3
Smiles:
CCCCCCCCCC(=O)CCCOC=O| HBA: | 3 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.86 |
| AlogP: | 3.65 | Num_rotatable_bonds: | 13 |
| MolWt: | 242.36 | Num_heavy_atoms: | 17 |
| TPSA: | 43.37 | NumAromaticRings: | 0 |
