Glycoside
...
GD146343

Name:
3-(acetyloxy)-6-[(acetyloxy)methyl]-5-(benzoyloxy)-2-{[4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-{[4,5-bis(acetyloxy)-6-[(9-methoxy-9-oxononyl)oxy]-2-methyloxan-3-yl]oxy}oxan-3-yl]oxy}oxan-4-yl benzoate

Formula:
C71H84O23

Smiles:
COC(=O)CCCCCCCCOC1OC(C)C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OC2OC(COC(C)=O)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:
COC(=O)CCCCCCCCO.COC(C)=O.COCc1ccccc1.O=C(O)c1ccccc1.O=C(O)c1ccccc1.OCc1ccccc1.OCc1ccccc1

Sugarmoiety:
CC(=O)OC1C(OC2C(OC3C(C)OC(O)C(OC(C)=O)C3OC(C)=O)OC(O)C(O)C2O)OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 23 RingCount: 8
HBD: 0 FractionCSP3: 0.48
AlogP: 9.07 Num_rotatable_bonds: 33
MolWt: 1305.43 Num_heavy_atoms: 94
TPSA: 267.17 NumAromaticRings: 5

Unique Aglycone
AD00002
Formula: C7H6O2

Smiles:
O=C(O)c1ccccc1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 1.38 Num_rotatable_bonds: 1
MolWt: 122.12 Num_heavy_atoms: 9
TPSA: 37.3 NumAromaticRings: 1
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 NumAromaticRings: 0
AD00042
Formula: C8H10O

Smiles:
COCc1ccccc1
HBA: 1 RingCount: 1
HBD: 0 FractionCSP3: 0.25
AlogP: 1.83 Num_rotatable_bonds: 2
MolWt: 122.17 Num_heavy_atoms: 9
TPSA: 9.23 NumAromaticRings: 1
AD00044
Formula: C7H8O

Smiles:
OCc1ccccc1
HBA: 1 RingCount: 1
HBD: 1 FractionCSP3: 0.14
AlogP: 1.18 Num_rotatable_bonds: 1
MolWt: 108.14 Num_heavy_atoms: 8
TPSA: 20.23 NumAromaticRings: 1
AD00933
Formula: C10H20O3

Smiles:
COC(=O)CCCCCCCCO
HBA: 3 RingCount: 0
HBD: 1 FractionCSP3: 0.9
AlogP: 1.88 Num_rotatable_bonds: 8
MolWt: 188.27 Num_heavy_atoms: 13
TPSA: 46.53 NumAromaticRings: 0

Sugarmoiety
SD09316

CC(=O)OC1C(OC2C(OC3C(C)OC(O)C(OC(C)=O)C3OC(C)=O)OC(O)C(O)C2O)OC(O)C(O)C1O