Glycoside
GD150242
Name:
4a,6a-dimethyl 10-{[3,5-bis(acetyloxy)-6-methyl-4-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylateFormula:
C56H82O20Smiles:
COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC5OC(C)C(OC(C)=O)C(OC6OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C6OC(C)=O)C5OC(C)=O)C(C)(C)C4CCC3(C)C1(C(=O)OC)CC2Aglycone:
COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C(=O)OC)CC2.COC(C)=OSugarmoiety:
CC(=O)OCC1OC(OC2OC(C)OC(O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.82 |
| AlogP: | 6.43 | Num_rotatable_bonds: | 13 |
| MolWt: | 1075.25 | Num_heavy_atoms: | 76 |
| TPSA: | 247.32 | NumAromaticRings: | 0 |
Unique Aglycone
AD00017
Formula: C3H6O2
Smiles:
COC(C)=O| HBA: | 2 | RingCount: | 0 |
| HBD: | 0 | FractionCSP3: | 0.67 |
| AlogP: | 0.18 | Num_rotatable_bonds: | 0 |
| MolWt: | 74.08 | Num_heavy_atoms: | 5 |
| TPSA: | 26.3 | NumAromaticRings: | 0 |
AD47531
Formula: C32H50O5
Smiles:
COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(O)C(C)(C)C4CCC3(C)C1(C(=O)OC)CC2| HBA: | 5 | RingCount: | 5 |
| HBD: | 1 | FractionCSP3: | 0.88 |
| AlogP: | 6.33 | Num_rotatable_bonds: | 2 |
| MolWt: | 514.75 | Num_heavy_atoms: | 37 |
| TPSA: | 72.83 | NumAromaticRings: | 0 |
