Glycoside
GD133809
Name:
11-hydroxy-2,9-bis(hydroxymethyl)-12-({2-[(1H-imidazol-4-yl)methyl]-5-oxopyrrolidin-3-yl}methyl)-2,6a,6b,9,12a-pentamethyl-6-pentyl-10-[(3,4,5-trihydroxyoxan-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-carboxylic acidFormula:
C49H77O11N3Smiles:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5Cc5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21CAglycone:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5Cc5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.86 |
| AlogP: | 5.35 | Num_rotatable_bonds: | 13 |
| MolWt: | 884.17 | Num_heavy_atoms: | 63 |
| TPSA: | 238.41 | NumAromaticRings: | 1 |
Unique Aglycone
AD54141
Formula: C44H69O7N3
Smiles:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5Cc5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C| HBA: | 10 | RingCount: | 7 |
| HBD: | 7 | FractionCSP3: | 0.84 |
| AlogP: | 6.88 | Num_rotatable_bonds: | 11 |
| MolWt: | 752.05 | Num_heavy_atoms: | 54 |
| TPSA: | 179.49 | NumAromaticRings: | 1 |
