Glycoside
GD137603
Name:
12-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-5-oxopyrrolidin-3-yl}methyl)-6-ethyl-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:
C49H78O11N4Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5C(CCCN)c5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21CAglycone:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5C(CCCN)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 8 |
| HBD: | 11 | FractionCSP3: | 0.86 |
| AlogP: | 4.46 | Num_rotatable_bonds: | 13 |
| MolWt: | 899.18 | Num_heavy_atoms: | 64 |
| TPSA: | 264.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD55579
Formula: C44H70O7N4
Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5C(CCCN)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C| HBA: | 11 | RingCount: | 7 |
| HBD: | 9 | FractionCSP3: | 0.84 |
| AlogP: | 5.99 | Num_rotatable_bonds: | 11 |
| MolWt: | 767.07 | Num_heavy_atoms: | 55 |
| TPSA: | 205.51 | NumAromaticRings: | 1 |
