Glycoside
...
GD018729

Name:
PESCAPREIN XXI

Formula:
C72H116O25

Smiles:
CCCCCCCCCCCC(=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)CCCCCCCCCC(=O)O[C@H]2[C@H]3O)O[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](OC(=O)[C@H](C)CC)[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:
CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)C2O.CCCCCCCCCCCC(=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: 7.6 Num_rotatable_bonds: 27
MolWt: 1381.69 Num_heavy_atoms: 97
TPSA: 339.11 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
AD00363
Formula: C5H10O2

Smiles:
CCC(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.8
AlogP: 1.12 Num_rotatable_bonds: 2
MolWt: 102.13 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD01626
Formula: C28H50O10

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(O)C(C)OC(OC3C(O1)OC(C)C(O)C3O)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
SD00140

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