Glycoside
...
GD128038

Name:
3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl}oxy)-5-hydroxy-4-({3-hydroxy-5-[(3-hydroxy-5-{[4-hydroxy-5-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxolan-2-yl]oxy}-6-methyloctanoyl)oxy]-6-methyloctanoyl}oxy)-6-methyloxan-2-yl 3,7-dihydroxy-3a,5a,5b,10,10,13b-hexamethyl-2H,3H,3aH,3bH,4H,5H,5aH,5bH,6H,7H,7aH,8H,9H,10H,11H,11aH,13H,13aH,13bH,14H,15H,15aH-piceno[3,4-b]furan-7a-carboxylate

Formula:
C88H144O40

Smiles:
CCC(C)C(CC(O)CC(=O)OC1C(O)C(C)OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC6OCC(O)C6(C)C5CCC4(C)C2(C)CC3O)C1OC1OC(C)C(OC2OCC(O)C(OC3OCC(O)(CO)C3O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1OC1OC(C)C(O)C(O)C1O)C(C)CC

Aglycone:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC6OCC(O)C6(C)C5CCC43C)C2C1.CCC(C)C(O)CC(O)CC(=O)OC(CC(O)CC(=O)O)C(C)CC

Sugarmoiety:
CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C2O)C(O)C(O)C1O

Other Identifiers

Properties
HBA: 40 RingCount: 13
HBD: 20 FractionCSP3: 0.94
AlogP: -3.01 Num_rotatable_bonds: 31
MolWt: 1842.08 Num_heavy_atoms: 128
TPSA: 612.72 NumAromaticRings: 0

Unique Aglycone
AD07302
Formula: C18H34O7

Smiles:
CCC(C)C(O)CC(O)CC(=O)OC(CC(O)CC(=O)O)C(C)CC
HBA: 7 RingCount: 0
HBD: 4 FractionCSP3: 0.89
AlogP: 1.72 Num_rotatable_bonds: 13
MolWt: 362.46 Num_heavy_atoms: 25
TPSA: 124.29 NumAromaticRings: 0
AD51868
Formula: C31H48O5

Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC6OCC(O)C6(C)C5CCC43C)C2C1
HBA: 5 RingCount: 6
HBD: 3 FractionCSP3: 0.9
AlogP: 5.58 Num_rotatable_bonds: 1
MolWt: 500.72 Num_heavy_atoms: 36
TPSA: 86.99 NumAromaticRings: 0

Sugarmoiety
SD06870

CC1OC(O)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)(CO)C4O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1O.CC1OC(OC2C(O)OC(CO)C2O)C(O)C(O)C1O