Glycoside
GD120224
Name:
{3,4,5-trihydroxy-6-[3-(pentadecanoyloxy)-2-(tetradecanoyloxy)propoxy]oxan-2-yl}methanesulfonic acidFormula:
C38H72O12SSmiles:
CCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCAglycone:
CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC.CS(=O)(=O)OSugarmoiety:
OC1OC(O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.95 |
| AlogP: | 6.95 | Num_rotatable_bonds: | 33 |
| MolWt: | 753.05 | Num_heavy_atoms: | 51 |
| TPSA: | 186.12 | 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 |
AD48266
Formula: C32H62O5
Smiles:
CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC| HBA: | 5 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.94 |
| AlogP: | 9.23 | Num_rotatable_bonds: | 29 |
| MolWt: | 526.84 | Num_heavy_atoms: | 37 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
