Glycoside
...
GD116322

Name:
caniferolide d

Formula:
C77H122O30S

Smiles:
CCC(OC1CC(C)(O)C(OC2CCC(OC(=O)C(C)C(O)c3ccc4c(c3)C(=O)C=C(C)C4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)CCCC(O)CCC(C)CC(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C3OC3C1C)CC(OS(=O)(=O)O)C2O

Aglycone:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(O)OC3C)ccc2C1=O.CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)CCCC(O)CCC(C)CC(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C3OC3C1C)CC(OS(=O)(=O)O)C2O

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

Other Identifiers

Properties
HBA: 30 RingCount: 7
HBD: 14 FractionCSP3: 0.81
AlogP: 4.17 Num_rotatable_bonds: 17
MolWt: 1559.86 Num_heavy_atoms: 108
TPSA: 489.08 NumAromaticRings: 1

Unique Aglycone
AD19775
Formula: C21H24O7

Smiles:
CC1=CC(=O)c2cc(C(O)C(C)C(=O)OC3CCC(O)OC3C)ccc2C1=O
HBA: 7 RingCount: 3
HBD: 2 FractionCSP3: 0.48
AlogP: 2.11 Num_rotatable_bonds: 4
MolWt: 388.42 Num_heavy_atoms: 28
TPSA: 110.13 NumAromaticRings: 1
AD46168
Formula: C49H88O21S

Smiles:
CCC(O)C(C)C(O)C(C)C(O)C(C)C1OC(=O)C=CC(C)C(O)CC(O)CCCC(O)CCC(C)CC(=O)C2(O)OC(CC(O)CC(O)CC(O)CCCC(O)C3OC3C1C)CC(OS(=O)(=O)O)C2O
HBA: 21 RingCount: 3
HBD: 13 FractionCSP3: 0.92
AlogP: 0.74 Num_rotatable_bonds: 9
MolWt: 1045.29 Num_heavy_atoms: 71
TPSA: 371.49 NumAromaticRings: 0

Sugarmoiety
SD00693

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