Glycoside
GD136469
Name:
6a-methyl 4a-[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl] 1,2,6b,9,9,12a-hexamethyl-10-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a,6a-dicarboxylateFormula:
C59H84O23Smiles:
COC(=O)C12CCC3(C(=O)OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)CCC(C)C(C)C3C1=CCC1C3(C)CCC(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)C(C)(C)C3CCC12CAglycone:
COC(=O)C12CCC3(C(=O)O)CCC(C)C(C)C3C1=CCC1C3(C)CCC(O)C(C)(C)C3CCC12C.COC(C)=O.COC(C)=OSugarmoiety:
CC(=O)OC1OC(O)OC(O)C1OC(C)=O.CC(=O)OCC1OC(O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 7 |
| HBD: | 0 | FractionCSP3: | 0.8 |
| AlogP: | 5.89 | Num_rotatable_bonds: | 15 |
| MolWt: | 1161.3 | Num_heavy_atoms: | 82 |
| TPSA: | 290.69 | 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 |
AD55163
Formula: C31H48O5
Smiles:
COC(=O)C12CCC3(C(=O)O)CCC(C)C(C)C3C1=CCC1C3(C)CCC(O)C(C)(C)C3CCC12C| HBA: | 5 | RingCount: | 5 |
| HBD: | 2 | FractionCSP3: | 0.87 |
| AlogP: | 6.24 | Num_rotatable_bonds: | 2 |
| MolWt: | 500.72 | Num_heavy_atoms: | 36 |
| TPSA: | 83.83 | NumAromaticRings: | 0 |
