Glycoside
...
GD120790

Name:
12-({3-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-1-oxo-2-azaspiro[4.4]nonan-4-yl}methyl)-12a-cyclohexyl-11-hydroxy-2,5,9-tris(hydroxymethyl)-6-[(1H-imidazol-5-yl)methyl]-2,6a,6b,9-tetramethyl-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:
C61H94O13N6

Smiles:
CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCCC5)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C1(C)C(Cc1cnc[nH]1)C2CO

Aglycone:
CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCCC5)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C(Cc1cnc[nH]1)C2CO

Sugarmoiety:
OC1COC(O)C(O)C1O

Other Identifiers

Properties
HBA: 19 RingCount: 11
HBD: 14 FractionCSP3: 0.84
AlogP: 5.28 Num_rotatable_bonds: 16
MolWt: 1119.45 Num_heavy_atoms: 80
TPSA: 333.57 NumAromaticRings: 2

Unique Aglycone
AD48565
Formula: C56H86O9N6

Smiles:
CC1(CO)CCC2(C(=O)O)C(C1)C1=CCC3C4(C5CCCCC5)C(CC5C(C(CCC(N)O)c6cnc[nH]6)N=C(O)C56CCCC6)C(O)C(O)C(C)(CO)C4CCC3(C)C1(C)C(Cc1cnc[nH]1)C2CO
HBA: 15 RingCount: 10
HBD: 12 FractionCSP3: 0.82
AlogP: 6.82 Num_rotatable_bonds: 14
MolWt: 987.34 Num_heavy_atoms: 71
TPSA: 274.65 NumAromaticRings: 2

Sugarmoiety
SD00050

OC1COC(O)C(O)C1O