Glycoside
...
GD029716

Name:
PESCAPREIN XIII

Formula:
C70H112O25

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

Aglycone:
CC(C)C(=O)O.CCCCCC1CCCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O.CCCCCCCCCC(=O)O.O=C(O)C=Cc1ccccc1

Sugarmoiety:
CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 25 RingCount: 7
HBD: 7 FractionCSP3: 0.83
AlogP: 6.81 Num_rotatable_bonds: 24
MolWt: 1353.64 Num_heavy_atoms: 95
TPSA: 339.11 NumAromaticRings: 1

Unique Aglycone
AD00350
Formula: C4H8O2

Smiles:
CC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.75
AlogP: 0.73 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 37.3 NumAromaticRings: 0
AD00361
Formula: C29H52O10

Smiles:
CCCCCC1CCCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2O
HBA: 10 RingCount: 3
HBD: 4 FractionCSP3: 0.97
AlogP: 3.1 Num_rotatable_bonds: 4
MolWt: 560.73 Num_heavy_atoms: 39
TPSA: 144.14 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
AD01332
Formula: C10H20O2

Smiles:
CCCCCCCCCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.9
AlogP: 3.21 Num_rotatable_bonds: 8
MolWt: 172.27 Num_heavy_atoms: 12
TPSA: 37.3 NumAromaticRings: 0

Sugarmoiety
SD00140

CC1OC(OC2C(C)OC(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O