Glycoside
...
GD120891

Name:
12-[(3-{4-amino-3-[(cyclohexylamino)methyl]-4-hydroxy-1-(1H-imidazol-4-yl)butyl}-1-oxo-2-azaspiro[4.4]nonan-4-yl)methyl]-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:
C58H93O12N5

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CC(CNC7CCCCC7)C(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1

Aglycone:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CC(CNC7CCCCC7)C(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C(O)C(O)C(C)(CO)C5CCC43C)C2C1

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 17 RingCount: 10
HBD: 13 FractionCSP3: 0.88
AlogP: 5.46 Num_rotatable_bonds: 15
MolWt: 1052.4 Num_heavy_atoms: 75
TPSA: 296.69 NumAromaticRings: 1

Unique Aglycone
AD48608
Formula: C53H85O8N5

Smiles:
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(CC6C(C(CC(CNC7CCCCC7)C(N)O)c7cnc[nH]7)N=C(O)C67CCCC7)C(O)C(O)C(C)(CO)C5CCC43C)C2C1
HBA: 13 RingCount: 9
HBD: 11 FractionCSP3: 0.87
AlogP: 6.99 Num_rotatable_bonds: 13
MolWt: 920.29 Num_heavy_atoms: 66
TPSA: 237.77 NumAromaticRings: 1

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O