Glycoside
...
GD018334

Name:
None

Formula:
C50H77O15N5

Smiles:
CC[C@@H]1OC(=O)[C@H](C)[C@H](O[C@@H]2C[C@@](C)(OC)[C@H](OC(=O)NNC(=O)C=Cc3ccc(C#N)cc3)[C@H](C)O2)[C@H](C)[C@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(O)C[C@H](C)CN(C)[C@H](C)[C@@H]2OC(=O)O[C@@]12C

Aglycone:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C.N#Cc1ccc(C=CC(=O)NNC(=O)O)cc1

Sugarmoiety:
COC1(C)CC(O)OC(C)C1O

Other Identifiers

Properties
HBA: 20 RingCount: 5
HBD: 4 FractionCSP3: 0.74
AlogP: 4.43 Num_rotatable_bonds: 10
MolWt: 988.19 Num_heavy_atoms: 70
TPSA: 246.14 NumAromaticRings: 1

Unique Aglycone
AD00823
Formula: C31H56O10N2

Smiles:
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C2OC(=O)OC12C
HBA: 12 RingCount: 3
HBD: 3 FractionCSP3: 0.94
AlogP: 2.16 Num_rotatable_bonds: 4
MolWt: 616.79 Num_heavy_atoms: 43
TPSA: 147.46 NumAromaticRings: 0
AD12953
Formula: C11H9O3N3

Smiles:
N#Cc1ccc(C=CC(=O)NNC(=O)O)cc1
HBA: 6 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: 0.87 Num_rotatable_bonds: 2
MolWt: 231.21 Num_heavy_atoms: 17
TPSA: 102.22 NumAromaticRings: 1

Sugarmoiety
SD00005

COC1(C)CC(O)OC(C)C1O