Glycoside
...
GD026423

Name:
IPOMOTAOSIDE B

Formula:
C73H120O21

Smiles:
CCCCCCCCCCCC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3[C@H](C)O[C@@H]4O[C@H]5[C@@H](O[C@@H](C)[C@@H](O)[C@H]5O)O[C@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@H]3O)[C@H](OC(=O)CCCCCCCCCCC)[C@H]2O)[C@H](OC(=O)C=Cc2ccccc2)[C@H]1O

Aglycone:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O.CCCCCCCCCCCC(=O)O.CCCCCCCCCCCC(=O)O.O=C(O)C=Cc1ccccc1

Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 21 RingCount: 6
HBD: 5 FractionCSP3: 0.84
AlogP: 11.62 Num_rotatable_bonds: 33
MolWt: 1333.74 Num_heavy_atoms: 94
TPSA: 280.19 NumAromaticRings: 1

Unique Aglycone
AD00188
Formula: C12H24O2

Smiles:
CCCCCCCCCCCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.92
AlogP: 3.99 Num_rotatable_bonds: 10
MolWt: 200.32 Num_heavy_atoms: 14
TPSA: 37.3 NumAromaticRings: 0
AD00362
Formula: C9H8O2

Smiles:
O=C(O)C=Cc1ccccc1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 1.78 Num_rotatable_bonds: 2
MolWt: 148.16 Num_heavy_atoms: 11
TPSA: 37.3 NumAromaticRings: 1
AD01035
Formula: C28H50O10

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O
HBA: 10 RingCount: 3
HBD: 4 FractionCSP3: 0.96
AlogP: 2.71 Num_rotatable_bonds: 4
MolWt: 546.7 Num_heavy_atoms: 38
TPSA: 144.14 NumAromaticRings: 0

Sugarmoiety
SD00127

CC1OC(OC2C(C)OC(O)C(O)C2O)C(O)C(O)C1O