Glycoside
GD136949
Name:
9-[(4-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(2,3,5-trihydroxy-6-methyloxan-4-yl)oxy]oxan-2-yl)oxy]-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acidFormula:
C47H76O17Smiles:
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6C(O)C(C)OC(O)C6O)C(C)(CO)C5CCC43C)C12Aglycone:
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12Sugarmoiety:
CC1OC(O)C(O)C(OC2C(O)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C1OOther Identifiers
Properties
| HBA: | 17 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.94 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 10 |
| MolWt: | 913.11 | Num_heavy_atoms: | 64 |
| TPSA: | 274.75 | NumAromaticRings: | 0 |
Unique Aglycone
AD01049
Formula: C30H48O4
Smiles:
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12| HBA: | 4 | RingCount: | 5 |
| HBD: | 3 | FractionCSP3: | 0.9 |
| AlogP: | 6.06 | Num_rotatable_bonds: | 3 |
| MolWt: | 472.71 | Num_heavy_atoms: | 34 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
