Glycoside
...
GD146259

Name:
6-{[8-(acetyloxy)-7-hydroxy-8a-(hydroxymethyl)-4-(methoxycarbonyl)-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:
C54H82O21

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)OC)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)OC)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: 21 RingCount: 7
HBD: 8 FractionCSP3: 0.83
AlogP: 2.24 Num_rotatable_bonds: 13
MolWt: 1067.23 Num_heavy_atoms: 75
TPSA: 321.03 NumAromaticRings: 0

Unique Aglycone
AD53535
Formula: C43H66O11

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)OC)C4CCC3(C)C1(C)C(O)C2OC(C)=O
HBA: 11 RingCount: 5
HBD: 3 FractionCSP3: 0.81
AlogP: 5.86 Num_rotatable_bonds: 8
MolWt: 758.99 Num_heavy_atoms: 54
TPSA: 165.89 NumAromaticRings: 0

Sugarmoiety
SD00379

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