Glycoside
...
GD150243

Name:
12-({2-[4-amino-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-5-oxopyrrolidin-3-yl}methyl)-12a-cyclohexyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9-tetramethyl-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 acid

Formula:
C54H87O11N5

Smiles:
CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)CC1CC1C(O)C(OC2OCC(O)C(O)C2O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C1CCCCC1

Aglycone:
CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)CC1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C1CCCCC1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 9
HBD: 12 FractionCSP3: 0.87
AlogP: 4.83 Num_rotatable_bonds: 15
MolWt: 982.31 Num_heavy_atoms: 70
TPSA: 276.46 NumAromaticRings: 1

Unique Aglycone
AD60029
Formula: C49H79O7N5

Smiles:
CNCC(CN)CC(c1cnc[nH]1)C1N=C(O)CC1CC1C(O)C(O)C(C)(CO)C2CCC3(C)C(CC=C4C5CC(C)(CO)CCC5(C(=O)O)CCC43C)C12C1CCCCC1
HBA: 12 RingCount: 8
HBD: 10 FractionCSP3: 0.86
AlogP: 6.36 Num_rotatable_bonds: 13
MolWt: 850.2 Num_heavy_atoms: 61
TPSA: 217.54 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O