Glycoside
...
GD018644

Name:
None

Formula:
C41H63O8N

Smiles:
C#CCCC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@H]2CC=C2[C@@H]4CC(C)(C)CC[C@@]4(C(=O)O)CC[C@]23C)C1(C)C

Aglycone:
C#CCCC(N)=O.CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1

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

Other Identifiers

Properties
HBA: 9 RingCount: 6
HBD: 5 FractionCSP3: 0.85
AlogP: 5.6 Num_rotatable_bonds: 7
MolWt: 697.95 Num_heavy_atoms: 50
TPSA: 145.55 NumAromaticRings: 0

Unique Aglycone
AD00086
Formula: C30H48O3

Smiles:
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
HBA: 3 RingCount: 5
HBD: 2 FractionCSP3: 0.9
AlogP: 7.23 Num_rotatable_bonds: 1
MolWt: 456.71 Num_heavy_atoms: 33
TPSA: 57.53 NumAromaticRings: 0
AD13119
Formula: C5H7ON

Smiles:
C#CCCC(N)=O
HBA: 2 RingCount: 0
HBD: 2 FractionCSP3: 0.4
AlogP: -0.11 Num_rotatable_bonds: 2
MolWt: 97.12 Num_heavy_atoms: 7
TPSA: 43.09 NumAromaticRings: 0

Sugarmoiety
SD00003

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