Glycoside
...
GD143811

Name:
Maesasaponin Iii

Formula:
C61H96O28

Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(O)C(O)C(O)C8O)C7OC7CC(CO)C(O)C(O)C7O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C

Aglycone:
CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C.OCC1CC(O)C(O)C(O)C1O

Sugarmoiety:
O=C(O)C1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 28 RingCount: 10
HBD: 15 FractionCSP3: 0.92
AlogP: -2.29 Num_rotatable_bonds: 14
MolWt: 1277.41 Num_heavy_atoms: 89
TPSA: 446.96 NumAromaticRings: 0

Unique Aglycone
AD07534
Formula: C7H14O5

Smiles:
OCC1CC(O)C(O)C(O)C1O
HBA: 5 RingCount: 1
HBD: 5 FractionCSP3: 1.0
AlogP: -2.56 Num_rotatable_bonds: 1
MolWt: 178.18 Num_heavy_atoms: 12
TPSA: 101.15 NumAromaticRings: 0
AD57820
Formula: C37H58O8

Smiles:
CC=C(C)C(=O)OC1C(OC(C)=O)C23C(O)CC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5CCC4(OC2O)C3CC1(C)C
HBA: 8 RingCount: 6
HBD: 3 FractionCSP3: 0.89
AlogP: 5.7 Num_rotatable_bonds: 3
MolWt: 630.86 Num_heavy_atoms: 45
TPSA: 122.52 NumAromaticRings: 0

Sugarmoiety
SD04382

O=C(O)C1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(O)C(O)C(O)C2O)C1O