Glycoside
...
GD116763

Name:
6-{[8-(acetyloxy)-4-formyl-7-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(2-methylbut-2-enoyl)oxy]-9-[(2-methylbutanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Formula:
C53H80O20

Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C(=O)O)C(O)C(OC6OCC(O)C(O)C6O)C5O)C(C)(C=O)C4CCC3(C)C1(C)C(O)C2OC(C)=O

Aglycone:
CC=C(C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C=O)C4CCC3(C)C1(C)C(O)C2OC(C)=O

Sugarmoiety:
O=C(O)C1OC(O)C(O)C(OC2OCC(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 20 RingCount: 7
HBD: 8 FractionCSP3: 0.83
AlogP: 2.27 Num_rotatable_bonds: 13
MolWt: 1037.2 Num_heavy_atoms: 73
TPSA: 311.8 NumAromaticRings: 0

Unique Aglycone
AD46437
Formula: C42H64O10

Smiles:
CC=C(C)C(=O)OC1C(OC(=O)C(C)CC)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O)C(C)(C=O)C4CCC3(C)C1(C)C(O)C2OC(C)=O
HBA: 10 RingCount: 5
HBD: 3 FractionCSP3: 0.81
AlogP: 5.89 Num_rotatable_bonds: 8
MolWt: 728.96 Num_heavy_atoms: 52
TPSA: 156.66 NumAromaticRings: 0

Sugarmoiety
SD00379

O=C(O)C1OC(O)C(O)C(OC2OCC(O)C(O)C2O)C1O