Glycoside
...
GD018413

Name:
None

Formula:
C54H86O31S3

Smiles:
C=C(C)CCC[C@@]1(C)OC(=O)[C@@]23CC=C4[C@H](CC[C@@H]5C(C)(C)[C@H](O[C@@H]6OC[C@H](OS(=O)(=O)O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O[C@@H]8O[C@H](COS(O)(O)O)[C@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@@]2(C)CC(=O)[C@H]13

Aglycone:
C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13.COS(=O)(=O)O.COS(O)(O)O.O=S(=O)(O)O

Sugarmoiety:
COC1C(O)C(O)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCOC4O)C(O)C3O)C2O)C1O

Other Identifiers

Properties
HBA: 31 RingCount: 9
HBD: 12 FractionCSP3: 0.89
AlogP: 0.61 Num_rotatable_bonds: 21
MolWt: 1327.45 Num_heavy_atoms: 88
TPSA: 465.17 NumAromaticRings: 0

Unique Aglycone
AD00034
Formula: H2O4S

Smiles:
O=S(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 0.0
AlogP: -0.65 Num_rotatable_bonds: 0
MolWt: 98.08 Num_heavy_atoms: 5
TPSA: 74.6 NumAromaticRings: 0
AD00053
Formula: CH4O4S

Smiles:
COS(=O)(=O)O
HBA: 4 RingCount: 0
HBD: 1 FractionCSP3: 1.0
AlogP: -0.56 Num_rotatable_bonds: 1
MolWt: 112.11 Num_heavy_atoms: 6
TPSA: 63.6 NumAromaticRings: 0
AD00886
Formula: C30H44O4

Smiles:
C=C(C)CCCC1(C)OC(=O)C23CC=C4C(CCC5C4(C)CCC(O)C5(C)C)C2(C)CC(=O)C13
HBA: 4 RingCount: 5
HBD: 1 FractionCSP3: 0.8
AlogP: 6.17 Num_rotatable_bonds: 4
MolWt: 468.68 Num_heavy_atoms: 34
TPSA: 63.6 NumAromaticRings: 0
AD12993
Formula: CH6O4S

Smiles:
COS(O)(O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 1.0
AlogP: 0.77 Num_rotatable_bonds: 1
MolWt: 114.12 Num_heavy_atoms: 6
TPSA: 69.92 NumAromaticRings: 0

Sugarmoiety
SD02107

COC1C(O)C(O)OC(OC2C(O)C(CO)OC(OC3C(C)OC(OC4C(O)OCOC4O)C(O)C3O)C2O)C1O