Glycoside
GD118528
Name:
18-{2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-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:
C51H76O12N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(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(C5C(CO)C(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: | 16 | RingCount: | 9 |
| HBD: | 12 | FractionCSP3: | 0.82 |
| AlogP: | 3.04 | Num_rotatable_bonds: | 12 |
| MolWt: | 937.19 | Num_heavy_atoms: | 67 |
| TPSA: | 284.66 | NumAromaticRings: | 1 |
Unique Aglycone
AD47410
Formula: C46H68O8N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCC#CC(C5C(CO)C(O)=NC5C(CCCN)c5cnc[nH]5)C5C(O)C(O)C(C)(CO)C6CCC3(C)C(CC=C4C2C1)C56C| HBA: | 12 | RingCount: | 8 |
| HBD: | 10 | FractionCSP3: | 0.8 |
| AlogP: | 4.58 | Num_rotatable_bonds: | 10 |
| MolWt: | 805.07 | Num_heavy_atoms: | 58 |
| TPSA: | 225.74 | NumAromaticRings: | 1 |
