Glycoside
GD135000
Name:
21-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-5-oxopyrrolidin-3-yl}methyl)-22-cyclohexyl-20-hydroxy-7,18-bis(hydroxymethyl)-7,14,18-trimethyl-19-[(3,4,5-trihydroxyoxan-2-yl)oxy]hexacyclo[11.9.3.0¹,¹â´.0â´,¹³.0âµ,¹â°.0¹â·,²²]pentacos-3-ene-10-carboxylic acidFormula:
C54H84O11N4Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C2CCCCC2)C(CC2CC(O)=NC2C(CCCN)c2cnc[nH]2)C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C1CCC45CAglycone:
CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C2CCCCC2)C(CC2CC(O)=NC2C(CCCN)c2cnc[nH]2)C(O)C(O)C(C)(CO)C1CCC45CSugarmoiety:
OC1COC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 10 |
| HBD: | 11 | FractionCSP3: | 0.87 |
| AlogP: | 5.91 | Num_rotatable_bonds: | 13 |
| MolWt: | 965.28 | Num_heavy_atoms: | 69 |
| TPSA: | 264.43 | NumAromaticRings: | 1 |
Unique Aglycone
AD54607
Formula: C49H76O7N4
Smiles:
CC1(CO)CCC2(C(=O)O)CCC34CCCC5(CC=C3C2C1)C1(C2CCCCC2)C(CC2CC(O)=NC2C(CCCN)c2cnc[nH]2)C(O)C(O)C(C)(CO)C1CCC45C| HBA: | 11 | RingCount: | 9 |
| HBD: | 9 | FractionCSP3: | 0.86 |
| AlogP: | 7.45 | Num_rotatable_bonds: | 11 |
| MolWt: | 833.17 | Num_heavy_atoms: | 60 |
| TPSA: | 205.51 | NumAromaticRings: | 1 |
