Glycoside
...
GD033969

Name:
6-[(6-{[26-(acetyloxy)-7,25-dihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.0³,⁸]hexacosan-6-yl]oxy}-2-methyl-5-[(2-methylbutanoyl)oxy]-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-4,5-dihydroxy-2-methyloxan-3-yl octanoate

Formula:
C61H104O25

Smiles:
CCCCCCCC(=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]5OC(C)=O)O[C@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@H]3O)[C@H](OC(=O)[C@H](C)CC)[C@H]2O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

Aglycone:
CCC(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2OC(C)=O.CCCCCCCC(=O)O

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: 6
HBD: 7 FractionCSP3: 0.93
AlogP: 4.34 Num_rotatable_bonds: 21
MolWt: 1237.48 Num_heavy_atoms: 86
TPSA: 339.11 NumAromaticRings: 0

Unique Aglycone
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
AD04095
Formula: C8H16O2

Smiles:
CCCCCCCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.88
AlogP: 2.43 Num_rotatable_bonds: 6
MolWt: 144.21 Num_heavy_atoms: 10
TPSA: 37.3 NumAromaticRings: 0
AD12643
Formula: C30H52O11

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(C)C(O)C2O)OC2C(O1)OC(C)C(O)C2OC(C)=O
HBA: 11 RingCount: 3
HBD: 3 FractionCSP3: 0.93
AlogP: 3.28 Num_rotatable_bonds: 5
MolWt: 588.74 Num_heavy_atoms: 41
TPSA: 150.21 NumAromaticRings: 0

Sugarmoiety
SD00140

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