Glycoside
...
GD028040

Name:
None

Formula:
C55H87O16N5S

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=Cc3cccs3)[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](OC(=O)NCc2ccc(OC)cc2)[C@]1(C)O

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)C(OC(=O)NCc2ccc(OC)cc2)C1(C)O.O=C(O)NNC(=O)C=Cc1cccs1

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

Other Identifiers

Properties
HBA: 21 RingCount: 5
HBD: 6 FractionCSP3: 0.71
AlogP: 5.38 Num_rotatable_bonds: 14
MolWt: 1106.39 Num_heavy_atoms: 77
TPSA: 254.61 NumAromaticRings: 2

Unique Aglycone
AD01291
Formula: C39H67O11N3

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)C(OC(=O)NCc2ccc(OC)cc2)C1(C)O
HBA: 14 RingCount: 3
HBD: 5 FractionCSP3: 0.79
AlogP: 2.92 Num_rotatable_bonds: 8
MolWt: 753.98 Num_heavy_atoms: 53
TPSA: 179.72 NumAromaticRings: 1
AD10522
Formula: C8H8O3N2S

Smiles:
O=C(O)NNC(=O)C=Cc1cccs1
HBA: 5 RingCount: 1
HBD: 3 FractionCSP3: 0.0
AlogP: 1.06 Num_rotatable_bonds: 2
MolWt: 212.23 Num_heavy_atoms: 14
TPSA: 78.43 NumAromaticRings: 1

Sugarmoiety
SD00005

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