Glycoside
GD134313
Name:
(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}-3,4,5-trihydroxyoxan-2-yl)methyl octadec-9-enoateFormula:
C53H92O7Smiles:
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1OAglycone:
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.CCCCCCCCC=CCCCCCCCC(=O)OCSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.91 |
| AlogP: | 12.44 | Num_rotatable_bonds: | 25 |
| MolWt: | 841.31 | Num_heavy_atoms: | 60 |
| TPSA: | 105.45 | 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 |
AD02156
Formula: C19H36O2
Smiles:
CCCCCCCCC=CCCCCCCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.84 |
| AlogP: | 6.2 | Num_rotatable_bonds: | 15 |
| MolWt: | 296.49 | Num_heavy_atoms: | 21 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
