Glycoside
GD146265
Name:
11-hydroxy-2,9-bis(hydroxymethyl)-12-({2-[4-(1H-imidazol-4-yl)piperidin-4-yl]-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:
C53H84O11N4Smiles:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5C5(c6cnc[nH]6)CCNCC5)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)=NC5C5(c6cnc[nH]6)CCNCC5)C(O)C(O)C(C)(CO)C4CCC3(C)C21CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 9 |
| HBD: | 10 | FractionCSP3: | 0.87 |
| AlogP: | 5.42 | Num_rotatable_bonds: | 13 |
| MolWt: | 953.27 | Num_heavy_atoms: | 68 |
| TPSA: | 250.44 | NumAromaticRings: | 1 |
Unique Aglycone
AD58663
Formula: C48H76O7N4
Smiles:
CCCCCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5CC(O)=NC5C5(c6cnc[nH]6)CCNCC5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C| HBA: | 11 | RingCount: | 8 |
| HBD: | 8 | FractionCSP3: | 0.85 |
| AlogP: | 6.96 | Num_rotatable_bonds: | 11 |
| MolWt: | 821.16 | Num_heavy_atoms: | 59 |
| TPSA: | 191.52 | NumAromaticRings: | 1 |
