Glycoside
GD144158
Name:
12-({2-[4-amino-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-5-oxopyrrolidin-3-yl}methyl)-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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:
C49H79O11N5Smiles:
CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)CC1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12CAglycone:
CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)CC1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 8 |
| HBD: | 12 | FractionCSP3: | 0.86 |
| AlogP: | 3.27 | Num_rotatable_bonds: | 14 |
| MolWt: | 914.19 | Num_heavy_atoms: | 65 |
| TPSA: | 276.46 | NumAromaticRings: | 1 |
Unique Aglycone
AD57946
Formula: C44H71O7N5
Smiles:
CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)CC1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C| HBA: | 12 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.84 |
| AlogP: | 4.8 | Num_rotatable_bonds: | 12 |
| MolWt: | 782.08 | Num_heavy_atoms: | 56 |
| TPSA: | 217.54 | NumAromaticRings: | 1 |
