Glycoside
GD148461
Name:
[6-({9a,11a-dimethyl-1-[5-(propan-2-yl)hept-5-en-2-yl]-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 octadeca-9,12-dienoateFormula:
C53H88O7Smiles:
CC=C(CCC(C)C1CCC2C3CC=C4CC(OC5OC(COC(=O)CCCCCCCC=CCC=CCCCCC)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)CAglycone:
CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C.CCCCCC=CCC=CCCCCCCCC(=O)OCSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 7 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.83 |
| AlogP: | 12.13 | Num_rotatable_bonds: | 23 |
| MolWt: | 837.28 | Num_heavy_atoms: | 60 |
| TPSA: | 105.45 | NumAromaticRings: | 0 |
Unique Aglycone
AD16439
Formula: C19H34O2
Smiles:
CCCCCC=CCC=CCCCCCCCC(=O)OC| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.74 |
| AlogP: | 5.97 | Num_rotatable_bonds: | 14 |
| MolWt: | 294.48 | Num_heavy_atoms: | 21 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD45316
Formula: C29H48O
Smiles:
CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C| HBA: | 1 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.86 |
| AlogP: | 7.94 | Num_rotatable_bonds: | 5 |
| MolWt: | 412.7 | Num_heavy_atoms: | 30 |
| TPSA: | 20.23 | NumAromaticRings: | 0 |
