Glycoside
GD118224
Name:
18-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-5-oxopyrrolidin-3-yl}-20-hydroxy-7,22-bis(hydroxymethyl)-7,22,26,27-tetramethyl-21-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[17.7.1.0â´,¹³.0âµ,¹â°.0¹³,²â¶.0²³,²â·]heptacos-3-en-16-yne-10-carboxylic acidFormula:
C50H74O11N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5CC(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56CAglycone:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5CC(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 9 |
| HBD: | 11 | FractionCSP3: | 0.82 |
| AlogP: | 3.82 | Num_rotatable_bonds: | 11 |
| MolWt: | 907.16 | Num_heavy_atoms: | 65 |
| TPSA: | 264.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD47248
Formula: C45H66O7N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5CC(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C| HBA: | 11 | RingCount: | 8 |
| HBD: | 9 | FractionCSP3: | 0.8 |
| AlogP: | 5.36 | Num_rotatable_bonds: | 9 |
| MolWt: | 775.04 | Num_heavy_atoms: | 56 |
| TPSA: | 205.51 | NumAromaticRings: | 1 |
