Glycoside
GD142771
Name:
(E)-(4,5-Bis(Heptadecanoyloxy)-6-(2-(Heptadecanoyloxy)-3-(Hexadec-9-Enoyloxy)Propoxy)-3-Hydroxytetrahydro-2H-Pyran-2-Yl)Methanesulfonic AcidFormula:
C76H142O14SSmiles:
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(OC(=O)CCCCCCCCCCCCCCCC)C1OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCAglycone:
CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.CS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.92 |
| AlogP: | 21.13 | Num_rotatable_bonds: | 68 |
| MolWt: | 1312.02 | Num_heavy_atoms: | 91 |
| TPSA: | 198.26 | NumAromaticRings: | 0 |
Unique Aglycone
AD00013
Formula: CH4O3S
Smiles:
CS(=O)(=O)O| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 0 |
| MolWt: | 96.11 | Num_heavy_atoms: | 5 |
| TPSA: | 54.37 | NumAromaticRings: | 0 |
AD07204
Formula: C17H34O2
Smiles:
CCCCCCCCCCCCCCCCC(=O)O| HBA: | 2 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 5.94 | Num_rotatable_bonds: | 15 |
| MolWt: | 270.46 | Num_heavy_atoms: | 19 |
| TPSA: | 37.3 | NumAromaticRings: | 0 |
AD57449
Formula: C36H68O5
Smiles:
CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.89 |
| AlogP: | 10.56 | Num_rotatable_bonds: | 32 |
| MolWt: | 580.94 | Num_heavy_atoms: | 41 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
