Glycoside
...
GD144096

Name:
N-{2-[(2-{[6,6,9a,11a-tetramethyl-1-(6-methyl-4-oxohept-5-en-2-yl)-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxyoxan-3-yl)oxy]-6-{[(4,5-dihydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]methyl}-4,5-dihydroxyoxan-3-yl}acetamide

Formula:
C61H98O25N2

Smiles:
CC(C)=CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(OC2OCC(OC4OC(CO)C(O)C(O)C4N=C(C)O)C(O)C2OC2OC(COC4OCC(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C2N=C(C)O)C(C)(C)C1CC3

Aglycone:
CC(C)=CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C)C1CC3

Sugarmoiety:
CC(O)=NC1C(OC2COC(O)C(OC3OC(COC4OCC(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3N=C(C)O)C2O)OC(CO)C(O)C1O

Other Identifiers

Properties
HBA: 27 RingCount: 9
HBD: 14 FractionCSP3: 0.89
AlogP: -0.36 Num_rotatable_bonds: 19
MolWt: 1259.44 Num_heavy_atoms: 88
TPSA: 417.31 NumAromaticRings: 0

Unique Aglycone
AD04092
Formula: C29H46O2

Smiles:
CC(C)=CC(=O)CC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)C(C)(C)C1CC3
HBA: 2 RingCount: 4
HBD: 1 FractionCSP3: 0.83
AlogP: 7.27 Num_rotatable_bonds: 4
MolWt: 426.69 Num_heavy_atoms: 31
TPSA: 37.3 NumAromaticRings: 0

Sugarmoiety
SD04739

CC(O)=NC1C(OC2COC(O)C(OC3OC(COC4OCC(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3N=C(C)O)C2O)OC(CO)C(O)C1O