Glycoside
...
GD153037

Name:
1'-({2-[4-amino-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-5-oxopyrrolidin-3-yl}methyl)-2'-hydroxy-4',11'-bis(hydroxymethyl)-4',6'a,6'b,11',14'b-pentamethyl-3'-[(3,4,5-trihydroxyoxan-2-yl)oxy]-2',3',4',4'a,5',6'a,6'b,7',8',8'a,9',10',11',12',12'a,14',14'a,14'b-octadecahydro-1'H-spiro[cyclopentane-1,6'-picene]-8'a-carboxylic acid

Formula:
C52H82O12N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CC5(CCCC5)C43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CC5(CCCC5)C43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 9
HBD: 12 FractionCSP3: 0.87
AlogP: 4.21 Num_rotatable_bonds: 13
MolWt: 955.24 Num_heavy_atoms: 68
TPSA: 284.66 NumAromaticRings: 1

Unique Aglycone
AD60892
Formula: C47H74O8N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(CO)C(O)=NC6C(CCCN)c6cnc[nH]6)C(O)C(O)C(C)(CO)C5CC5(CCCC5)C43C)C2C1
HBA: 12 RingCount: 8
HBD: 10 FractionCSP3: 0.85
AlogP: 5.74 Num_rotatable_bonds: 11
MolWt: 823.13 Num_heavy_atoms: 59
TPSA: 225.74 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O