Glycoside
...
GD122471

Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-11-hydroxy-2,9-bis(hydroxymethyl)-6-[(1H-imidazol-5-yl)methyl]-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:
C52H80O13N6

Smiles:
CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C3(C)C(=CCC4C5(C)C(CC6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C3(C)C(=CCC4C5(C)C(CC6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 19 RingCount: 9
HBD: 14 FractionCSP3: 0.81
AlogP: 2.55 Num_rotatable_bonds: 15
MolWt: 997.24 Num_heavy_atoms: 71
TPSA: 333.57 NumAromaticRings: 2

Unique Aglycone
AD49354
Formula: C47H72O9N6

Smiles:
CC1(CO)CCC2(C(=O)O)CC(Cc3cnc[nH]3)C3(C)C(=CCC4C5(C)C(CC6C(CO)C(O)=NC6C(CCC(N)O)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CCC43C)C2C1
HBA: 15 RingCount: 8
HBD: 12 FractionCSP3: 0.79
AlogP: 4.08 Num_rotatable_bonds: 13
MolWt: 865.13 Num_heavy_atoms: 62
TPSA: 274.65 NumAromaticRings: 2

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O