Glycoside
GD131773
Name:
5-(acetyloxy)-7-({5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)-hexadecahydro-1H-cyclopenta[a]phenanthren-2-yl acetateFormula:
C41H60O18Smiles:
COC1C(O)C(C)OC(OC2C(CO)OC(OC3CCC4(C)C(C3)C(OC(C)=O)CC3(O)C4CCC4(C)C(c5ccc(=O)oc5)C(OC(C)=O)CC43O)C(O)C2O)C1OAglycone:
CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)C(OC(C)=O)CC32O)C2(C)CCC(O)CC12Sugarmoiety:
COC1C(O)C(C)OC(OC2C(CO)OC(O)C(O)C2O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.83 |
| AlogP: | -0.23 | Num_rotatable_bonds: | 9 |
| MolWt: | 840.91 | Num_heavy_atoms: | 59 |
| TPSA: | 270.57 | NumAromaticRings: | 1 |
Unique Aglycone
AD47072
Formula: C28H38O9
Smiles:
CC(=O)OC1CC2(O)C(CCC3(C)C(c4ccc(=O)oc4)C(OC(C)=O)CC32O)C2(C)CCC(O)CC12| HBA: | 9 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.75 |
| AlogP: | 2.44 | Num_rotatable_bonds: | 3 |
| MolWt: | 518.6 | Num_heavy_atoms: | 37 |
| TPSA: | 143.5 | NumAromaticRings: | 1 |
