Glycoside
...
GD115536

Name:
6-[(10-{[4,5-bis(acetyloxy)-3-hydroxy-6-methyloxan-2-yl]oxy}-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(2-methylbut-2-enoyl)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-hydroxy-4,5-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxane-2-carboxylic acid

Formula:
C63H98O29

Smiles:
CC=C(C)C(=O)OC1C(OC2OC(C)C(OC(C)=O)C(OC(C)=O)C2O)C(C)(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

Aglycone:
CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO

Sugarmoiety:
CC(=O)OC1C(C)OC(O)C(O)C1OC(C)=O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 29 RingCount: 9
HBD: 14 FractionCSP3: 0.87
AlogP: -1.9 Num_rotatable_bonds: 16
MolWt: 1319.45 Num_heavy_atoms: 92
TPSA: 453.03 NumAromaticRings: 0

Unique Aglycone
AD07437
Formula: C35H56O7

Smiles:
CC=C(C)C(=O)OC1C(O)C(C)(C)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C21CO
HBA: 7 RingCount: 5
HBD: 5 FractionCSP3: 0.86
AlogP: 4.54 Num_rotatable_bonds: 3
MolWt: 588.83 Num_heavy_atoms: 42
TPSA: 127.45 NumAromaticRings: 0

Sugarmoiety
SD04644

CC(=O)OC1C(C)OC(O)C(O)C1OC(C)=O.O=C(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O