Glycoside
...
GD118431

Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)-3-[(methylamino)methyl]butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-6-ethyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-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:
C52H85O13N5

Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(CO)C(O)=NC5C(CC(CNC)C(N)O)c5cnc[nH]5)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21C

Aglycone:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(CO)C(O)=NC5C(CC(CNC)C(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 18 RingCount: 8
HBD: 14 FractionCSP3: 0.87
AlogP: 2.44 Num_rotatable_bonds: 16
MolWt: 988.27 Num_heavy_atoms: 70
TPSA: 316.92 NumAromaticRings: 1

Unique Aglycone
AD47351
Formula: C47H77O9N5

Smiles:
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(CO)C(O)=NC5C(CC(CNC)C(N)O)c5cnc[nH]5)C(O)C(O)C(C)(CO)C4CCC3(C)C21C
HBA: 14 RingCount: 7
HBD: 12 FractionCSP3: 0.85
AlogP: 3.97 Num_rotatable_bonds: 14
MolWt: 856.16 Num_heavy_atoms: 61
TPSA: 258.0 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O