Glycoside
GD120397
Name:
6-[9a-formyl-7-({5-hydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3a,3b,6,6-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-6,7-dihydroxy-2,2-dimethylhept-3-enoic acidFormula:
C47H76O18Smiles:
CC1OC(OC2C(OC3CCC4(C=O)C(CCC5(C)C4CCC4C(C(O)(CO)CC=CC(C)(C)C(=O)O)CCC45C)C3(C)C)OCC(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OAglycone:
CC(C)(C=CCC(O)(CO)C1CCC2(C)C1CCC1C3(C=O)CCC(O)C(C)(C)C3CCC12C)C(=O)OSugarmoiety:
CC1OC(OC2C(O)OCC(O)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 18 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.91 |
| AlogP: | 0.77 | Num_rotatable_bonds: | 13 |
| MolWt: | 929.11 | Num_heavy_atoms: | 65 |
| TPSA: | 291.82 | NumAromaticRings: | 0 |
Unique Aglycone
AD48367
Formula: C31H50O6
Smiles:
CC(C)(C=CCC(O)(CO)C1CCC2(C)C1CCC1C3(C=O)CCC(O)C(C)(C)C3CCC12C)C(=O)O| HBA: | 6 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.87 |
| AlogP: | 4.99 | Num_rotatable_bonds: | 7 |
| MolWt: | 518.74 | Num_heavy_atoms: | 37 |
| TPSA: | 115.06 | NumAromaticRings: | 0 |
