Glycoside
...
GD131004

Name:
3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-({[5-hydroxy-3,4-bis({[6-hydroxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy})-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl 10-({4,5-dihydroxy-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]-6-{[(3,4,5-trihydroxyoxan-2-yl)oxy]methyl}oxan-2-yl}oxy)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Formula:
C94H148O44

Smiles:
C=CC(C)(O)CCC=C(CO)C(=O)OC1C(OCC2OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(COC8OCC(O)C(O)C8O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)OC(C)C(O)C1OC(=O)C(=CCCC(C)(O)C=C)CO

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

Sugarmoiety:
CC1OC(OCC2OC(O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OC1COC(OCC2OC(O)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O

Other Identifiers

Properties
HBA: 44 RingCount: 13
HBD: 23 FractionCSP3: 0.86
AlogP: -4.78 Num_rotatable_bonds: 32
MolWt: 1982.17 Num_heavy_atoms: 138
TPSA: 682.64 NumAromaticRings: 0

Unique Aglycone
AD00308
Formula: C10H16O4

Smiles:
C=CC(C)(O)CCC=C(CO)C(=O)O
HBA: 4 RingCount: 0
HBD: 3 FractionCSP3: 0.5
AlogP: 0.71 Num_rotatable_bonds: 6
MolWt: 200.23 Num_heavy_atoms: 14
TPSA: 77.76 NumAromaticRings: 0
AD00309
Formula: C30H48O4

Smiles:
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
HBA: 4 RingCount: 5
HBD: 3 FractionCSP3: 0.9
AlogP: 6.2 Num_rotatable_bonds: 1
MolWt: 472.71 Num_heavy_atoms: 34
TPSA: 77.76 NumAromaticRings: 0

Sugarmoiety
SD06396

CC1OC(OCC2OC(O)C(OC3OC(C)C(OC4OCC(O)C(OC5OCC(O)C(O)C5O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O.OC1COC(OCC2OC(O)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C1O