Glycoside
...
GD148722

Name:
12-({2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-11-hydroxy-2,5,9-tris(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:
C49H78O14N4

Smiles:
CC1(CO)CCC2(C(=O)O)C(CO)CC3(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)C(CO)CC3(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: 18 RingCount: 8
HBD: 14 FractionCSP3: 0.86
AlogP: 1.57 Num_rotatable_bonds: 14
MolWt: 947.18 Num_heavy_atoms: 67
TPSA: 325.12 NumAromaticRings: 1

Unique Aglycone
AD59503
Formula: C44H70O10N4

Smiles:
CC1(CO)CCC2(C(=O)O)C(CO)CC3(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: 14 RingCount: 7
HBD: 12 FractionCSP3: 0.84
AlogP: 3.11 Num_rotatable_bonds: 12
MolWt: 815.06 Num_heavy_atoms: 58
TPSA: 266.2 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O