Glycoside
...
GD125521

Name:
Soldanelline B

Formula:
C55H92O24

Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C3OC(CO)C(O)C2OC2OC(CO)C(O)C(OC(=O)C(C)CC)C2OC(=O)CCCCCCCCCC(CCCCC)OC2OC(C)C(O)C(O)C2O3)C(OC(=O)C(C)C(C)O)C1O

Aglycone:
CC(O)C(C)C(=O)O.CC=C(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(CO)C(O)C2OC(=O)C(C)CC)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2O

Sugarmoiety:
CC1OC(O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 24 RingCount: 5
HBD: 8 FractionCSP3: 0.89
AlogP: 2.04 Num_rotatable_bonds: 16
MolWt: 1137.32 Num_heavy_atoms: 79
TPSA: 340.88 NumAromaticRings: 0

Unique Aglycone
AD00342
Formula: C5H8O2

Smiles:
CC=C(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.4
AlogP: 1.04 Num_rotatable_bonds: 1
MolWt: 100.12 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD02264
Formula: C5H10O3

Smiles:
CC(O)C(C)C(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.8
AlogP: 0.09 Num_rotatable_bonds: 2
MolWt: 118.13 Num_heavy_atoms: 8
TPSA: 57.53 NumAromaticRings: 0
AD46503
Formula: C39H68O17

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(CO)C(O)C2OC(=O)C(C)CC)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2O
HBA: 17 RingCount: 4
HBD: 7 FractionCSP3: 0.95
AlogP: 1.1 Num_rotatable_bonds: 9
MolWt: 808.96 Num_heavy_atoms: 56
TPSA: 249.59 NumAromaticRings: 0

Sugarmoiety
SD00076

CC1OC(O)C(O)C(O)C1O