Glycoside
...
GD120313

Name:
12-({3-[4-amino-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-9-(1,2-dihydroxyethyl)-11-hydroxy-2-(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:
C52H82O12N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CCCN)c7cnc[nH]7)N=C(O)C67CCCC7)C(O)C(OC6OCC(O)C(O)C6O)C(C)(C(O)CO)C5CCC43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CCCN)c7cnc[nH]7)N=C(O)C67CCCC7)C(O)C(O)C(C)(C(O)CO)C5CCC43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 16 RingCount: 9
HBD: 12 FractionCSP3: 0.87
AlogP: 4.35 Num_rotatable_bonds: 13
MolWt: 955.24 Num_heavy_atoms: 68
TPSA: 284.66 NumAromaticRings: 1

Unique Aglycone
AD48321
Formula: C47H74O8N4

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CCCN)c7cnc[nH]7)N=C(O)C67CCCC7)C(O)C(O)C(C)(C(O)CO)C5CCC43C)C2C1
HBA: 12 RingCount: 8
HBD: 10 FractionCSP3: 0.85
AlogP: 5.89 Num_rotatable_bonds: 11
MolWt: 823.13 Num_heavy_atoms: 59
TPSA: 225.74 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O