Glycoside
GD116813
Name:
6-{[9,10-dihydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acidFormula:
C42H68O16Smiles:
CC1(CO)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1OAglycone:
CC1(CO)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1OSugarmoiety:
O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 7 |
| HBD: | 11 | FractionCSP3: | 0.93 |
| AlogP: | -0.2 | Num_rotatable_bonds: | 8 |
| MolWt: | 828.99 | Num_heavy_atoms: | 58 |
| TPSA: | 276.52 | NumAromaticRings: | 0 |
Unique Aglycone
AD46098
Formula: C30H50O5
Smiles:
CC1(CO)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O| HBA: | 5 | RingCount: | 5 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 4.06 | Num_rotatable_bonds: | 2 |
| MolWt: | 490.73 | Num_heavy_atoms: | 35 |
| TPSA: | 101.15 | NumAromaticRings: | 0 |
