Glycoside
...
GD016583

Name:
None

Formula:
C59H88O18N2S

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]7O[C@H](C)[C@H](OCCNS(=O)(=O)c8cccc9c(N(C)C)cccc89)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)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.CN(C)c1cccc2c(S(=O)(=O)NCCO)cccc12

Sugarmoiety:
CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 20 RingCount: 11
HBD: 8 FractionCSP3: 0.8
AlogP: 3.46 Num_rotatable_bonds: 14
MolWt: 1145.42 Num_heavy_atoms: 80
TPSA: 274.09 NumAromaticRings: 2

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
AD07519
Formula: C14H18O3N2S

Smiles:
CN(C)c1cccc2c(S(=O)(=O)NCCO)cccc12
HBA: 5 RingCount: 2
HBD: 2 FractionCSP3: 0.29
AlogP: 1.18 Num_rotatable_bonds: 5
MolWt: 294.38 Num_heavy_atoms: 20
TPSA: 69.64 NumAromaticRings: 2

Sugarmoiety
SD00209

CC1OC(OC2C(O)OC(CO)C(OC3OC(C)C(O)C(O)C3O)C2O)C(O)C(O)C1O