Glycoside
...
GD127964

Name:
5-[(3-hydroxy-2-methylbutanoyl)oxy]-2-methyl-6-{[6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-[(2-methylbutanoyl)oxy]-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.0³,⁸.0²²,²⁷]tritriacontan-33-yl]oxy}-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl 2-methylbut-2-enoate

Formula:
C61H102O29

Smiles:
CC=C(C)C(=O)OC1C(C)OC(OC2C3OC(CO)C(O)C2OC2OC(CO)C(O)C(OC(=O)C(C)CC)C2OC(=O)CCCCCCCCCC(CCCCC)OC2OC(C)C(O)C(O)C2O3)C(OC(=O)C(C)C(C)O)C1OC1OC(CO)C(O)C(O)C1O

Aglycone:
CC(O)C(C)C(=O)O.CC=C(C)C(=O)O.CCCCCC1CCCCCCCCCC(=O)OC2C(OC(CO)C(O)C2OC(=O)C(C)CC)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2O

Sugarmoiety:
CC1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O

Other Identifiers

Properties
HBA: 29 RingCount: 6
HBD: 11 FractionCSP3: 0.9
AlogP: -0.14 Num_rotatable_bonds: 19
MolWt: 1299.46 Num_heavy_atoms: 90
TPSA: 420.03 NumAromaticRings: 0

Unique Aglycone
AD00342
Formula: C5H8O2

Smiles:
CC=C(C)C(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.4
AlogP: 1.04 Num_rotatable_bonds: 1
MolWt: 100.12 Num_heavy_atoms: 7
TPSA: 37.3 NumAromaticRings: 0
AD02264
Formula: C5H10O3

Smiles:
CC(O)C(C)C(=O)O
HBA: 3 RingCount: 0
HBD: 2 FractionCSP3: 0.8
AlogP: 0.09 Num_rotatable_bonds: 2
MolWt: 118.13 Num_heavy_atoms: 8
TPSA: 57.53 NumAromaticRings: 0
AD46503
Formula: C39H68O17

Smiles:
CCCCCC1CCCCCCCCCC(=O)OC2C(OC(CO)C(O)C2OC(=O)C(C)CC)OC2C(O)C(CO)OC(OC3C(O1)OC(C)C(O)C3O)C2O
HBA: 17 RingCount: 4
HBD: 7 FractionCSP3: 0.95
AlogP: 1.1 Num_rotatable_bonds: 9
MolWt: 808.96 Num_heavy_atoms: 56
TPSA: 249.59 NumAromaticRings: 0

Sugarmoiety
SD00046

CC1OC(O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O