Glycoside
...
GD033096

Name:
None

Formula:
C45H59O13N

Smiles:
CC(=O)OC[C@@H]1O[C@H](OC(=O)[C@@]23CCC(C)(C)CC2C2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@H]5CC[C@]4(C)[C@@]2(C)CC3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:
CC1(C)CCC2(C(=O)O)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1.COC(C)=O

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

Properties
HBA: 14 RingCount: 6
HBD: 0 FractionCSP3: 0.73
AlogP: 5.83 Num_rotatable_bonds: 7
MolWt: 821.96 Num_heavy_atoms: 59
TPSA: 198.66 NumAromaticRings: 0

Unique Aglycone
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD13127
Formula: C31H41O4N

Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1
HBA: 5 RingCount: 5
HBD: 1 FractionCSP3: 0.74
AlogP: 6.29 Num_rotatable_bonds: 1
MolWt: 491.67 Num_heavy_atoms: 36
TPSA: 95.23 NumAromaticRings: 0

Sugarmoiety
SD00012

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O