Glycoside
...
GD021870

Name:
None

Formula:
C42H58O8NBr

Smiles:
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C=Cc6cccc(Br)c6)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@H]2C

Aglycone:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C.NC(=O)C=Cc1cccc(Br)c1

Sugarmoiety:
OCC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 9 RingCount: 8
HBD: 4 FractionCSP3: 0.74
AlogP: 6.14 Num_rotatable_bonds: 6
MolWt: 784.83 Num_heavy_atoms: 52
TPSA: 126.71 NumAromaticRings: 1

Unique Aglycone
AD00005
Formula: C27H42O3

Smiles:
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C
HBA: 3 RingCount: 6
HBD: 1 FractionCSP3: 0.93
AlogP: 5.71 Num_rotatable_bonds: 0
MolWt: 414.63 Num_heavy_atoms: 30
TPSA: 38.69 NumAromaticRings: 0
AD00554
Formula: C9H8ONBr

Smiles:
NC(=O)C=Cc1cccc(Br)c1
HBA: 2 RingCount: 1
HBD: 2 FractionCSP3: 0.0
AlogP: 1.95 Num_rotatable_bonds: 2
MolWt: 226.07 Num_heavy_atoms: 12
TPSA: 43.09 NumAromaticRings: 1

Sugarmoiety
SD00003

OCC1OC(O)C(O)C(O)C1O